4-carbamothioylbenzoate; methyl-[2-phenyl-1-(3,4,5-trimethoxyphenyl)carbonyloxy-butan-2-yl]azanium

Systemtic Name: 4-carbamothioylbenzoate; methyl-[2-phenyl-1-(3,4,5-trimethoxyphenyl)carbonyloxy-butan-2-yl]azanium Openeye Name: 4-carbamothioylbenzoate; methyl-[1-phenyl-1-[(3,4,5-trimethoxybenzoyl)oxymethyl]propyl]ammonium CAS Name: 4-carbamothioylbenzoate; methyl-[1-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-2-phenylbutan-2-yl]ammonium IUPAC Name: 4-carbamothioylbenzoate; methyl-[2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]azanium Traditional Name: methyl-[1-phenyl-1-[(3,4,5-trimethoxybenzoyl)oxymethyl]propyl]ammonium; 4-thiocarbamoylbenzoate Formula: C29H34N2O7S MolecularWeight: 554.65446

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Descriptors Computed from Structure

Canonical SMILES:

CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)[NH2+]C.C1=CC(=CC=C1C(=S)N)C(=O)[O-]

Isomeric SMILES

CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)[NH2+]C.C1=CC(=CC=C1C(=S)N)C(=O)[O-]

InChI

InChI=1S/C21H27NO5.C8H7NO2S/c1-6-21(22-2,16-10-8-7-9-11-16)14-27-20(23)15-12-17(24-3)19(26-5)18(13-15)25-4;9-7(12)5-1-3-6(4-2-5)8(10)11/h7-13,22H,6,14H2,1-5H3;1-4H,(H2,9,12)(H,10,11)