[6-(4-methoxyphenyl)-8H-pyrrolo[2,1-d][1,5]benzothiazepin-11-ium-7-yl] pyridine-4-carboxylate

Systemtic Name: [6-(4-methoxyphenyl)-8H-pyrrolo[2,1-d][1,5]benzothiazepin-11-ium-7-yl] pyridine-4-carboxylate Openeye Name: [6-(4-methoxyphenyl)-8H-pyrrolo[2,1-d][1,5]benzothiazepin-11-ium-7-yl] pyridine-4-carboxylate CAS Name: 4-pyridinecarboxylic acid [6-(4-methoxyphenyl)-8H-pyrrolo[2,1-d][1,5]benzothiazepin-11-ium-7-yl] ester IUPAC Name: [6-(4-methoxyphenyl)-8H-pyrrolo[2,1-d][1,5]benzothiazepin-11-ium-7-yl] pyridine-4-carboxylate Traditional Name: isonicotinic acid [6-(4-methoxyphenyl)-8H-pyrrolo[2,1-d][1,5]benzothiazepin-11-ium-7-yl] ester Formula: C25H19N2O3S+ MolecularWeight: 427.49496

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2=C(C3=[N+](C=CC3)C4=CC=CC=C4S2)OC(=O)C5=CC=NC=C5

Isomeric SMILES

COC1=CC=C(C=C1)C2=C(C3=[N+](C=CC3)C4=CC=CC=C4S2)OC(=O)C5=CC=NC=C5

InChI

InChI=1S/C25H19N2O3S/c1-29-19-10-8-17(9-11-19)24-23(30-25(28)18-12-14-26-15-13-18)21-6-4-16-27(21)20-5-2-3-7-22(20)31-24/h2-5,7-16H,6H2,1H3/q+1