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Vernakalant HCl 2mg

CAT: 0628-A15275-2Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0628-A15275-2Size:2 mg
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CAS Number
748810-28-8

Chemical Information

Vernakalant Hydrochloride

See also: Vernakalant (has active moiety).

CAS Number748810-28-8
PubChem CID9930048
IUPAC Name(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;hydrochloride
Molecular FormulaC20H32ClNO4
Molecular Weight385.9
Topological Polar Surface Area51.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count26
Formal Charge0
Complexity394
SMILES
COC1=C(C=C(C=C1)CCO[C@@H]2CCCC[C@H]2N3CC[C@H](C3)O)OC.Cl
InChI
InChI=1S/C20H31NO4.ClH/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21;/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3;1H/t16-,17-,18-;/m1./s1
InChIKey
JMHYCBFEEFHTMK-IIUXMCBISA-N
Chemical Structure
2D Structure
2D structure of Vernakalant Hydrochloride
CAS: 748810-28-8
CID: 9930048
Formula: C20H32ClNO4
MW: 385.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass385.2019862
Monoisotopic Mass385.2019862
Topological Polar Surface Area51.2 Ų
Heavy Atom Count26
Formal Charge0
Complexity394
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

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