hexadecyl 4-chloranyl-3-[(4-isothiocyanato-1-oxidanyl-naphthalen-2-yl)carbonylamino]benzoate

Systemtic Name: hexadecyl 4-chloranyl-3-[(4-isothiocyanato-1-oxidanyl-naphthalen-2-yl)carbonylamino]benzoate Openeye Name: hexadecyl 4-chloro-3-[(1-hydroxy-4-isothiocyanato-naphthalene-2-carbonyl)amino]benzoate CAS Name: 4-chloro-3-[[(1-hydroxy-4-isothiocyanato-2-naphthalenyl)-oxomethyl]amino]benzoic acid hexadecyl ester IUPAC Name: hexadecyl 4-chloro-3-[(1-hydroxy-4-isothiocyanatonaphthalene-2-carbonyl)amino]benzoate Traditional Name: 4-chloro-3-[(1-hydroxy-4-isothiocyanato-2-naphthoyl)amino]benzoic acid cetyl ester Formula: C35H43ClN2O4S MolecularWeight: 623.24492

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C2=C(C3=CC=CC=C3C(=C2)N=C=S)O

Isomeric SMILES

CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C2=C(C3=CC=CC=C3C(=C2)N=C=S)O

InChI

InChI=1S/C35H43ClN2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-42-35(41)26-20-21-30(36)32(23-26)38-34(40)29-24-31(37-25-43)27-18-15-16-19-28(27)33(29)39/h15-16,18-21,23-24,39H,2-14,17,22H2,1H3,(H,38,40)