Tegaserod Hydrogen Maleate

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₂₀H₂₇N₅O₅

Molecular Weight

417.5 g/mol

InChI Key

KIJRKSHEIAFGBH-KSNCNXGASA-N

1 2D Structure

Tegaserod Hydrogen Maleate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-but-2-enedioic acid;1-[[(Z)-(5-methoxyindol-3-ylidene)methyl]amino]-2-pentylguanidine

2.1.2 InChI

InChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,20H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b12-11+;2-1-

2.1.3 InChI Key

KIJRKSHEIAFGBH-KSNCNXGASA-N

2.1.4 Canonical SMILES

CCCCCN=C(N)NNC=C1C=NC2=C1C=C(C=C2)OC.C(=CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

CCCCCN=C(N)NN/C=C/1\C=NC2=C1C=C(C=C2)OC.C(=C\C(=O)O)\C(=O)O

2.2 Create Date

2006-07-28

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₇N₅O₅
Molecular Weight	417.5 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	417.20121898 g/mol
Monoisotopic Mass	417.20121898 g/mol
Topological Polar Surface Area	159 A^2
Heavy Atom Count	30
Formal Charge	0
Complexity	551
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2