[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methyl 4-(pentacosa-10,12-diynoylamino)benzoate

Systemtic Name: [2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methyl 4-(pentacosa-10,12-diynoylamino)benzoate Openeye Name: [2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methyl 4-(pentacosa-10,12-diynoylamino)benzoate CAS Name: 4-(1-oxopentacosa-10,12-diynylamino)benzoic acid [2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methyl ester IUPAC Name: [2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methyl 4-(pentacosa-10,12-diynoylamino)benzoate Traditional Name: 4-(pentacosa-10,12-diynoylamino)benzoic acid [2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]methyl ester Formula: C39H51NO3S4 MolecularWeight: 710.08714

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NC1=CC=C(C=C1)C(=O)OCC2=CSC(=C3SC=CS3)S2

Isomeric SMILES

CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NC1=CC=C(C=C1)C(=O)OCC2=CSC(=C3SC=CS3)S2

InChI

InChI=1S/C39H51NO3S4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36(41)40-34-27-25-33(26-28-34)37(42)43-31-35-32-46-39(47-35)38-44-29-30-45-38/h25-30,32H,2-12,17-24,31H2,1H3,(H,40,41)