8-methoxy-3-[5-oxidanylidene-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentyl]-2-sulfanylidene-5H-pyrimido[5,4-b]indol-4-olate

Systemtic Name: 8-methoxy-3-[5-oxidanylidene-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentyl]-2-sulfanylidene-5H-pyrimido[5,4-b]indol-4-olate Openeye Name: 8-methoxy-3-[5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentyl]-2-thioxo-5H-pyrimido[5,4-b]indol-4-olate CAS Name: 8-methoxy-3-[5-oxo-5-[4-(2-pyridin-1-iumyl)-1-piperazinyl]pentyl]-2-sulfanylidene-5H-pyrimido[5,4-b]indol-4-olate IUPAC Name: 8-methoxy-3-[5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentyl]-2-sulfanylidene-5H-pyrimido[5,4-b]indol-4-olate Traditional Name: 3-[5-keto-5-(4-pyridin-1-ium-2-ylpiperazino)pentyl]-8-methoxy-2-thioxo-5H-pyrimid[5,4-b]indol-4-olate Formula: C25H28N6O3S MolecularWeight: 492.59322

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)NC3=C(N(C(=S)N=C23)CCCCC(=O)N4CCN(CC4)C5=CC=CC=[NH+]5)[O-]

Isomeric SMILES

COC1=CC2=C(C=C1)NC3=C(N(C(=S)N=C23)CCCCC(=O)N4CCN(CC4)C5=CC=CC=[NH+]5)[O-]

InChI

InChI=1S/C25H28N6O3S/c1-34-17-8-9-19-18(16-17)22-23(27-19)24(33)31(25(35)28-22)11-5-3-7-21(32)30-14-12-29(13-15-30)20-6-2-4-10-26-20/h2,4,6,8-10,16,27,33H,3,5,7,11-15H2,1H3