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Rupatadine Impurity 11

CAT: 1299-RM-R459111-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R459111-01Size:10 mg
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CAS Number
1354055-68-7
Synonyms
3-carboxy-2- (3- ((4- (8-chloro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11 (6H) -ylidene) piperidin-1-yl) methyl) -5-methylpyridin-1-ium-1-yl) propanoate
Molecular Formula
C30H30ClN3O4
Molecular Weight
532.03
Target Alternative Name
Rupatadine
Product Name Synonym
3-carboxy-2- (3- ((4- (8-chloro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11 (6H) -ylidene) piperidin-1-yl) methyl) -5-methylpyridin-1-ium-1-yl) propanoate

Chemical Information

3-((4-(8-Chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-B)pyridin-11-ylidene)piperidin-1-YL)methyl)-1-(1,2-dicarboxyethyl)-5-methylpyridin-1-ium
CAS Number1354055-68-7
PubChem CID56596976
IUPAC Name2-[3-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-5-methylpyridin-1-ium-1-yl]butanedioic acid
Molecular FormulaC30H31ClN3O4+
Molecular Weight533.0
XLogP2.8
Topological Polar Surface Area94.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge1
Complexity887
SMILES
CC1=CC(=C[N+](=C1)C(CC(=O)O)C(=O)O)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2
InChI
InChI=1S/C30H30ClN3O4/c1-19-13-20(18-34(16-19)26(30(37)38)15-27(35)36)17-33-11-8-21(9-12-33)28-25-7-6-24(31)14-23(25)5-4-22-3-2-10-32-29(22)28/h2-3,6-7,10,13-14,16,18,26H,4-5,8-9,11-12,15,17H2,1H3,(H-,35,36,37,38)/p+1
InChIKey
TYEBSKZDBGHZPL-UHFFFAOYSA-O
Chemical Structure
2D Structure
2D structure of 3-((4-(8-Chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-B)pyridin-11-ylidene)piperidin-1-YL)methyl)-1-(1,2-dicarboxyethyl)-5-methylpyridin-1-ium
CAS: 1354055-68-7
CID: 56596976
Formula: C30H31ClN3O4+
MW: 533.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight533.0
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass532.2003092
Monoisotopic Mass532.2003092
Topological Polar Surface Area94.6 Ų
Heavy Atom Count38
Formal Charge1
Complexity887
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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