[2-azanyl-4-hexadecoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl] 4-methylbenzenesulfonate

Systemtic Name: [2-azanyl-4-hexadecoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl] 4-methylbenzenesulfonate Openeye Name: [2-amino-4-hexadecoxy-5-(1,1,3,3-tetramethylbutyl)phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-amino-4-hexadecoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl] ester IUPAC Name: [2-amino-4-hexadecoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-amino-4-cetyloxy-5-(1,1,3,3-tetramethylbutyl)phenyl] ester Formula: C37H61NO4S MolecularWeight: 615.94954

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC1=CC(=C(C=C1C(C)(C)CC(C)(C)C)OS(=O)(=O)C2=CC=C(C=C2)C)N

Isomeric SMILES

CCCCCCCCCCCCCCCCOC1=CC(=C(C=C1C(C)(C)CC(C)(C)C)OS(=O)(=O)C2=CC=C(C=C2)C)N

InChI

InChI=1S/C37H61NO4S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-41-34-28-33(38)35(27-32(34)37(6,7)29-36(3,4)5)42-43(39,40)31-24-22-30(2)23-25-31/h22-25,27-28H,8-21,26,29,38H2,1-7H3