[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylamino] 2-methyl-1,3-benzothiazole-6-sulfonate

Systemtic Name: [3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylamino] 2-methyl-1,3-benzothiazole-6-sulfonate Openeye Name: [3-[2,4-bis(1,1-dimethylpropyl)phenoxy]propylamino] 2-methyl-1,3-benzothiazole-6-sulfonate CAS Name: 2-methyl-1,3-benzothiazole-6-sulfonic acid [3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylamino] ester IUPAC Name: [3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylamino] 2-methyl-1,3-benzothiazole-6-sulfonate Traditional Name: 2-methyl-1,3-benzothiazole-6-sulfonic acid [3-(2,4-ditert-amylphenoxy)propylamino] ester Formula: C27H38N2O4S2 MolecularWeight: 518.73162

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C1=CC(=C(C=C1)OCCCNOS(=O)(=O)C2=CC3=C(C=C2)N=C(S3)C)C(C)(C)CC

Isomeric SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCCCNOS(=O)(=O)C2=CC3=C(C=C2)N=C(S3)C)C(C)(C)CC

InChI

InChI=1S/C27H38N2O4S2/c1-8-26(4,5)20-11-14-24(22(17-20)27(6,7)9-2)32-16-10-15-28-33-35(30,31)21-12-13-23-25(18-21)34-19(3)29-23/h11-14,17-18,28H,8-10,15-16H2,1-7H3