methyl-[(7S)-1,2,3-trimethoxy-9-oxidanylidene-10-(2-piperidin-1-ium-1-ylethylamino)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]azanium

Systemtic Name: methyl-[(7S)-1,2,3-trimethoxy-9-oxidanylidene-10-(2-piperidin-1-ium-1-ylethylamino)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]azanium Openeye Name: methyl-[(7S)-1,2,3-trimethoxy-9-oxo-10-(2-piperidin-1-ium-1-ylethylamino)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]ammonium CAS Name: methyl-[(7S)-1,2,3-trimethoxy-9-oxo-10-[2-(1-piperidin-1-iumyl)ethylamino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]ammonium IUPAC Name: methyl-[(7S)-1,2,3-trimethoxy-9-oxo-10-(2-piperidin-1-ium-1-ylethylamino)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]azanium Traditional Name: [(7S)-9-keto-1,2,3-trimethoxy-10-(2-piperidin-1-ium-1-ylethylamino)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methyl-ammonium Formula: C27H39N3O4+2 MolecularWeight: 469.61626

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Descriptors Computed from Structure

Canonical SMILES:

C[NH2+]C1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCC[NH+]4CCCCC4)OC)OC)OC

Isomeric SMILES

C[NH2+][C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCC[NH+]4CCCCC4)OC)OC)OC

InChI

InChI=1S/C27H37N3O4/c1-28-21-10-8-18-16-24(32-2)26(33-3)27(34-4)25(18)19-9-11-22(23(31)17-20(19)21)29-12-15-30-13-6-5-7-14-30/h9,11,16-17,21,28H,5-8,10,12-15H2,1-4H3,(H,29,31)/p+2/t21-/m0/s1