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Chemistry

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Also known as:
Molecular Formula
C29H36N2O9-2
Molecular Weight
556.6  g/mol
InChI Key
BOHZBFAHOBOJOS-ZMBIFBSDSA-L

Ivabradine Oxalate
1 2D Structure

Ivabradine Oxalate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;oxalate
2.1.2 InChI
InChI=1S/C27H36N2O5.C2H2O4/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30;3-1(4)2(5)6/h12-14,16,21H,6-11,15,17H2,1-5H3;(H,3,4)(H,5,6)/p-2/t21-;/m1./s1
2.1.3 InChI Key
BOHZBFAHOBOJOS-ZMBIFBSDSA-L
2.1.4 Canonical SMILES
CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)CC3CC4=CC(=C(C=C34)OC)OC.C(=O)(C(=O)[O-])[O-]
2.1.5 Isomeric SMILES
CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC.C(=O)(C(=O)[O-])[O-]
2.2 Create Date
2015-02-02
3 Chemical and Physical Properties
Molecular Weight 556.6 g/mol
Molecular Formula C29H36N2O9-2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass556.24208073 g/mol
Monoisotopic Mass556.24208073 g/mol
Topological Polar Surface Area141 Ų
Heavy Atom Count40
Formal Charge-2
Complexity724
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

API Reference Price

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06-Jan-2021
19-Sep-2024
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