2-diethylaminoethyl 4-[3-(phenylcarbamothioylamino)-1H-isoindol-2-ium-2-yl]benzoate

Systemtic Name: 2-diethylaminoethyl 4-[3-(phenylcarbamothioylamino)-1H-isoindol-2-ium-2-yl]benzoate Openeye Name: 2-diethylaminoethyl 4-[3-(phenylcarbamothioylamino)-1H-isoindol-2-ium-2-yl]benzoate CAS Name: 4-[3-[[anilino(sulfanylidene)methyl]amino]-1H-isoindol-2-ium-2-yl]benzoic acid 2-diethylaminoethyl ester IUPAC Name: 2-diethylaminoethyl 4-[3-(phenylcarbamothioylamino)-1H-isoindol-2-ium-2-yl]benzoate Traditional Name: 4-[3-(phenylthiocarbamoylamino)-1H-isoindol-2-ium-2-yl]benzoic acid 2-diethylaminoethyl ester Formula: C28H31N4O2S+ MolecularWeight: 487.63634

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCOC(=O)C1=CC=C(C=C1)[N+]2=C(C3=CC=CC=C3C2)NC(=S)NC4=CC=CC=C4

Isomeric SMILES

CCN(CC)CCOC(=O)C1=CC=C(C=C1)[N+]2=C(C3=CC=CC=C3C2)NC(=S)NC4=CC=CC=C4

InChI

InChI=1S/C28H30N4O2S/c1-3-31(4-2)18-19-34-27(33)21-14-16-24(17-15-21)32-20-22-10-8-9-13-25(22)26(32)30-28(35)29-23-11-6-5-7-12-23/h5-17H,3-4,18-20H2,1-2H3,(H,29,35)/p+1