[1-[3-ethoxycarbonyl-7-phenylsulfanyl-6-[(prop-2-enylazaniumyl)methyl]-4,5-dihydro-1-benzothiophen-2-yl]pyrrol-2-yl]methyl-prop-2-enyl-azanium

Systemtic Name: [1-[3-ethoxycarbonyl-7-phenylsulfanyl-6-[(prop-2-enylazaniumyl)methyl]-4,5-dihydro-1-benzothiophen-2-yl]pyrrol-2-yl]methyl-prop-2-enyl-azanium Openeye Name: allyl-[[1-[6-[(allylammonio)methyl]-3-ethoxycarbonyl-7-phenylsulfanyl-4,5-dihydrobenzothiophen-2-yl]pyrrol-2-yl]methyl]ammonium CAS Name: [1-[3-ethoxycarbonyl-7-(phenylthio)-6-[(prop-2-enylammonio)methyl]-4,5-dihydro-1-benzothiophen-2-yl]-2-pyrrolyl]methyl-prop-2-enylammonium IUPAC Name: [1-[3-ethoxycarbonyl-7-phenylsulfanyl-6-[(prop-2-enylazaniumyl)methyl]-4,5-dihydro-1-benzothiophen-2-yl]pyrrol-2-yl]methyl-prop-2-enylazanium Traditional Name: allyl-[[1-[6-[(allylammonio)methyl]-3-carbethoxy-7-(phenylthio)-4,5-dihydrobenzothiophen-2-yl]pyrrol-2-yl]methyl]ammonium Formula: C29H35N3O2S2+2 MolecularWeight: 521.7371

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCC(=C2SC3=CC=CC=C3)C[NH2+]CC=C)N4C=CC=C4C[NH2+]CC=C

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCC(=C2SC3=CC=CC=C3)C[NH2+]CC=C)N4C=CC=C4C[NH2+]CC=C

InChI

InChI=1S/C29H33N3O2S2/c1-4-16-30-19-21-14-15-24-25(29(33)34-6-3)28(32-18-10-11-22(32)20-31-17-5-2)36-27(24)26(21)35-23-12-8-7-9-13-23/h4-5,7-13,18,30-31H,1-2,6,14-17,19-20H2,3H3/p+2