1-(4-butylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,3,4-tetrazole-5-thione

Systemtic Name: 1-(4-butylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,3,4-tetrazole-5-thione Openeye Name: 1-(4-butylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione CAS Name: 1-(4-butylphenyl)-4-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-5-tetrazolethione IUPAC Name: 1-(4-butylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione Traditional Name: 1-(4-butylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione Formula: C21H29N7S+2 MolecularWeight: 411.56686

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)N2C(=S)N(N=N2)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CCCCC1=CC=C(C=C1)N2C(=S)N(N=N2)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C21H27N7S/c1-2-3-6-18-8-10-19(11-9-18)28-21(29)27(23-24-28)17-25-13-15-26(16-14-25)20-7-4-5-12-22-20/h4-5,7-12H,2-3,6,13-17H2,1H3/p+2