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ZINC03214848,,, :Molecular Weight416.98574 [g/mol]Molecular FormulaC

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摘 要:ZINC03214848,,, :Molecular Weight416.98574 [g/mol]Molecular FormulaC19H31ClN3O3S+H-Bond Donor2H-Bond Acceptor4Rotatable Bond Count8Tautomer Count2Exact Mass416.177465MonoIsotopic Mass416.177465Topological Polar Surface Area70.9Heavy Atom Count27For
[Synonyms]
ZINC03214848


Properties Computed from Structure:Molecular Weight416.98574 [g/mol]Molecular FormulaC19H31ClN3O3S+H-Bond Donor2H-Bond Acceptor4Rotatable Bond Count8Tautomer Count2Exact Mass416.177465MonoIsotopic Mass416.177465Topological Polar Surface Area70.9Heavy Atom Count27Formal Charge1Complexity555Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 2-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]ethyl-diethylazanium
Canonical SMILES: CC[NH+](CC)CCNC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCCCC2
InChI: InChI=1/C19H30ClN3O3S/c1-3-22(4-2)14-11-21-19(24)16-9-10-17(20)18(15-16)
27(25,26)23-12-7-5-6-8-13-23/h9-10,15H,3-8,11-14H2,1-2H3,(H,21,
24)/p+1/fC19H31ClN3O3S/h21-22H/q+1


Compound Info:CID: 2333199  Create Date: 2005-07-15Parent CID: 2333200

Similar Compounds: 609 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 30012381 - External ID: 1742979
   ZINC ( 1 )
SID: 2747575 - External ID: ZINC03214848

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2747575 - External ID: ZINC03214848

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2333199Molecular Weight416.98574 [g/mol]Molecular FormulaC19H31ClN3O3S+H-Bond Donor2H-Bond Acceptor4  Links
Chemical Structure Search

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[Structure]
ZINC03214848,,,   :Molecular Weight416.98574 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight416.98574 [g/mol]
Molecular FormulaC19H31ClN3O3S+
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count8
Tautomer Count2
Exact Mass416.177465
MonoIsotopic Mass416.177465
Topological Polar Surface Area70.9
Heavy Atom Count27
Formal Charge1
Complexity555
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]ethyl-diethylazanium
Canonical SMILES: CC[NH+](CC)CCNC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCCCC2
InChI: InChI=1/C19H30ClN3O3S/c1-3-22(4-2)14-11-21-19(24)16-9-10-17(20)18(15-16)
27(25,26)23-12-7-5-6-8-13-23/h9-10,15H,3-8,11-14H2,1-2H3,(H,21,
24)/p+1/fC19H31ClN3O3S/h21-22H/q+1

 
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