2-(3,4-dimethoxyphenyl)ethyl-[(6,7-dimethyl-2-oxidanylidene-1H-quinolin-3-yl)methyl]-[(1S)-1-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]propyl]azanium

Systemtic Name: 2-(3,4-dimethoxyphenyl)ethyl-[(6,7-dimethyl-2-oxidanylidene-1H-quinolin-3-yl)methyl]-[(1S)-1-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]propyl]azanium Openeye Name: 2-(3,4-dimethoxyphenyl)ethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]ammonium CAS Name: 2-(3,4-dimethoxyphenyl)ethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-[(1S)-1-[1-(2-methoxyethyl)-5-tetrazolyl]propyl]ammonium IUPAC Name: 2-(3,4-dimethoxyphenyl)ethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]azanium Traditional Name: homoveratryl-[(2-keto-6,7-dimethyl-1H-quinolin-3-yl)methyl]-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]ammonium Formula: C29H39N6O4+ MolecularWeight: 535.65776

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=NN=NN1CCOC)[NH+](CCC2=CC(=C(C=C2)OC)OC)CC3=CC4=CC(=C(C=C4NC3=O)C)C

Isomeric SMILES

CC[C@@H](C1=NN=NN1CCOC)[NH+](CCC2=CC(=C(C=C2)OC)OC)CC3=CC4=CC(=C(C=C4NC3=O)C)C

InChI

InChI=1S/C29H38N6O4/c1-7-25(28-31-32-33-35(28)12-13-37-4)34(11-10-21-8-9-26(38-5)27(16-21)39-6)18-23-17-22-14-19(2)20(3)15-24(22)30-29(23)36/h8-9,14-17,25H,7,10-13,18H2,1-6H3,(H,30,36)/p+1/t25-/m0/s1