Bethanidine

(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5,6-dihydroxy-2,3-dihydroindol-1-ium-2-carboxylate

Also Known As: Bethanidine|Betanidin|J1.889.951E|(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5,6-dihydroxy-2,3-dihydroindol-1-ium-2-carboxylate|(2S)-1-[2-[(2S)-2,6-Dicarboxy-1,2,3,4-tetrahydropyridine-4-ylidene]ethylidene]-2-carboxylato-5,6-dihydroxyindoline-1-ium|(2S)-1-[2-[(2S)-2alpha,6-Dicarboxy-1,2,3,4-tetrahydropyridine-4-ylidene]ethylidene]-2alpha-carboxylato-5,6-dihydroxy-2,3-dihydro-1H-indolium|(2S)-1-{2-[(2S)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate|(2S)-4-[2-[(2S)-2-Carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid

Molecular Formula	C18H16N2O8
Molecular Weight	388.09067 g/mol
LogP	-1.1714
Topological Polar Surface Area	170.23 Ų
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	7
Rotatable Bonds	4
Exact Mass	388.09067
Monoisotopic Mass	388.09067
Heavy Atoms	28
Complexity	976.04285

Chemical Identifiers

CAS Number	2181-76-2
SMILES	C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O)C(=O)[O-])C(=O)O)C(=O)O