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ZINC02631336,,, :Molecular Weight332.43722 [g/mol]Molecular FormulaC

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摘 要:ZINC02631336,,, :Molecular Weight332.43722 [g/mol]Molecular FormulaC19H28N2O3+2H-Bond Donor3H-Bond Acceptor3Rotatable Bond Count9Exact Mass332.209993MonoIsotopic Mass332.209993Topological Polar Surface Area63.7Heavy Atom Count24Formal Charge2Comple
[Synonyms]
ZINC02631336


Properties Computed from Structure:Molecular Weight332.43722 [g/mol]Molecular FormulaC19H28N2O3+2H-Bond Donor3H-Bond Acceptor3Rotatable Bond Count9Exact Mass332.209993MonoIsotopic Mass332.209993Topological Polar Surface Area63.7Heavy Atom Count24Formal Charge2Complexity344Isotope Atom Count0Defined Atom StereoCenter Count2Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: [(2S)-2-furan-2-yl-2-pyrrolidin-1-ium-1-ylethyl]-[(2R)-2-hydroxy-3-
(phenoxy)propyl]azanium
Canonical SMILES: C1CC[NH+](C1)C(C[NH2+]CC(COC2=CC=CC=C2)O)C3=CC=CO3
Isomeric SMILES: C1CC[NH+](C1)[C@@H](C[NH2+]C[C@H](COC2=CC=CC=C2)O)C3=CC=CO3
InChI: InChI=1/C19H26N2O3/c22-16(15-24-17-7-2-1-3-8-17)13-20-14-18(19-9-6-12-
23-19)21-10-4-5-11-21/h1-3,6-9,12,16,18,20,22H,4-5,10-11,
13-15H2/p+2/t16-,18+/m1/s1/fC19H28N2O3/h20-21H/q+2


Compound Info:CID: 2093753  Create Date: 2005-07-14Parent CID: 2093754
Related Compounds:
Same, Connectivity: 4 Links

Similar Compounds: 29 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 36048627 - External ID: 1569337
   ZINC ( 1 )
SID: 2499818 - External ID: ZINC02631336

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2499818 - External ID: ZINC02631336

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2093753Molecular Weight332.43722 [g/mol]Molecular FormulaC19H28N2O3+2H-Bond Donor3H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC02631336,,,   :Molecular Weight332.43722 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight332.43722 [g/mol]
Molecular FormulaC19H28N2O3+2
H-Bond Donor3
H-Bond Acceptor3
Rotatable Bond Count9
Exact Mass332.209993
MonoIsotopic Mass332.209993
Topological Polar Surface Area63.7
Heavy Atom Count24
Formal Charge2
Complexity344
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [(2S)-2-furan-2-yl-2-pyrrolidin-1-ium-1-ylethyl]-[(2R)-2-hydroxy-3-
(phenoxy)propyl]azanium
Canonical SMILES: C1CC[NH+](C1)C(C[NH2+]CC(COC2=CC=CC=C2)O)C3=CC=CO3
Isomeric SMILES: C1CC[NH+](C1)[C@@H](C[NH2+]C[C@H](COC2=CC=CC=C2)O)C3=CC=CO3
InChI: InChI=1/C19H26N2O3/c22-16(15-24-17-7-2-1-3-8-17)13-20-14-18(19-9-6-12-
23-19)21-10-4-5-11-21/h1-3,6-9,12,16,18,20,22H,4-5,10-11,
13-15H2/p+2/t16-,18+/m1/s1/fC19H28N2O3/h20-21H/q+2

 
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