5-(7-carboxylato-1-sulfanyl-tridecan-7-yl)-6-hexyl-12-sulfanyl-5-(sulfanylmethyl)dodecane-1,4,6-tricarboxylate; methyltin(3+)

Systemtic Name: 5-(7-carboxylato-1-sulfanyl-tridecan-7-yl)-6-hexyl-12-sulfanyl-5-(sulfanylmethyl)dodecane-1,4,6-tricarboxylate; methyltin(3+) Openeye Name: 5-(1-carboxylato-1-hexyl-7-sulfanyl-heptyl)-6-hexyl-12-sulfanyl-5-(sulfanylmethyl)dodecane-1,4,6-tricarboxylate; methyltin(3+) CAS Name: 5-(7-carboxylato-1-mercaptotridecan-7-yl)-6-hexyl-12-mercapto-5-(mercaptomethyl)dodecane-1,4,6-tricarboxylate; methyltin(3+) IUPAC Name: 5-(7-carboxylato-1-sulfanyltridecan-7-yl)-6-hexyl-12-sulfanyl-5-(sulfanylmethyl)dodecane-1,4,6-tricarboxylate; methyltin(3+) Traditional Name: 5-(1-carboxylato-1-hexyl-7-mercapto-heptyl)-6-hexyl-12-mercapto-5-(mercaptomethyl)dodecane-1,4,6-tricarboxylate; methyltin(3+) Formula: C110H192O24S9Sn2-6 MolecularWeight: 2424.69208

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(CCCCCCS)(C(=O)[O-])C(CS)(C(CCCC(=O)[O-])C(=O)[O-])C(CCCCCC)(CCCCCCS)C(=O)[O-].CCCCCCC(CCCCCCS)(C(=O)[O-])C(CS)(C(CCCC(=O)[O-])C(=O)[O-])C(CCCCCC)(CCCCCCS)C(=O)[O-].CCCCCCC(CCCCCCS)(C(=O)[O-])C(CS)(C(CCCC(=O)[O-])C(=O)[O-])C(CCCCCC)(CCCCCCS)C(=O)[O-].C[Sn+3].C[Sn+3]

Isomeric SMILES

CCCCCCC(CCCCCCS)(C(=O)[O-])C(CS)(C(CCCC(=O)[O-])C(=O)[O-])C(CCCCCC)(CCCCCCS)C(=O)[O-].CCCCCCC(CCCCCCS)(C(=O)[O-])C(CS)(C(CCCC(=O)[O-])C(=O)[O-])C(CCCCCC)(CCCCCCS)C(=O)[O-].CCCCCCC(CCCCCCS)(C(=O)[O-])C(CS)(C(CCCC(=O)[O-])C(=O)[O-])C(CCCCCC)(CCCCCCS)C(=O)[O-].C[Sn+3].C[Sn+3]

InChI

InChI=1S/3C36H66O8S3.2CH3.2Sn/c3*1-3-5-7-13-22-34(32(41)42,24-15-9-11-17-26-45)36(28-47,29(31(39)40)20-19-21-30(37)38)35(33(43)44,23-14-8-6-4-2)25-16-10-12-18-27-46;;;;/h3*29,45-47H,3-28H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44);2*1H3;;/q;;;;;2*+3/p-12