ZINC03278216,,, Properties Computed from Structure:Molecular Weight1

[Synonyms]
ZINC03278216


Properties Computed from Structure:Molecular Weight191.67844 [g/mol]Molecular FormulaC8H16ClN2O+H-Bond Donor1H-Bond Acceptor1Rotatable Bond Count1Exact Mass191.095116MonoIsotopic Mass191.095116Topological Polar Surface Area24.8Heavy Atom Count12Formal Charge1Complexity166Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (2S)-2-chloro-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
Canonical SMILES: CC(C(=O)N1CC[NH+](CC1)C)Cl
Isomeric SMILES: C[C@@H](C(=O)N1CC[NH+](CC1)C)Cl
InChI: InChI=1/C8H15ClN2O/c1-7(9)8(12)11-5-3-10(2)4-6-11/h7H,3-6H2,
1-2H3/p+1/t7-/m0/s1/fC8H16ClN2O/h10H/q+1


Compound Info:CID: 2393688  Create Date: 2005-07-15Parent CID: 2393689
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 14 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 30598494 - External ID: 1787946
   ZINC ( 1 )
SID: 2808700 - External ID: ZINC03278216

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2808700 - External ID: ZINC03278216

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2393688Molecular Weight191.67844 [g/mol]Molecular FormulaC8H16ClN2O+H-Bond Donor1H-Bond Acceptor1  Links
Chemical Structure Search

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[Structure]

[ Properties Computed from Structure]

Molecular Weight	191.67844 [g/mol]
Molecular Formula	C8H16ClN2O+
H-Bond Donor	1
H-Bond Acceptor	1
Rotatable Bond Count	1
Exact Mass	191.095116
MonoIsotopic Mass	191.095116
Topological Polar Surface Area	24.8
Heavy Atom Count	12
Formal Charge	1
Complexity	166
Isotope Atom Count	0
Defined Atom StereoCenter Count	1
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

[ Descriptors Computed from Structure]
IUPAC Name: (2S)-2-chloro-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
Canonical SMILES: CC(C(=O)N1CC[NH+](CC1)C)Cl
Isomeric SMILES: C[C@@H](C(=O)N1CC[NH+](CC1)C)Cl
InChI: InChI=1/C8H15ClN2O/c1-7(9)8(12)11-5-3-10(2)4-6-11/h7H,3-6H2,
1-2H3/p+1/t7-/m0/s1/fC8H16ClN2O/h10H/q+1