bis[3-(diethylamino)propyl] 2,4-diphenylcyclobutane-1,3-dicarboxylate; 4-methylbenzenesulfonic acid

Systemtic Name: bis[3-(diethylamino)propyl] 2,4-diphenylcyclobutane-1,3-dicarboxylate; 4-methylbenzenesulfonic acid Openeye Name: bis[3-(diethylamino)propyl] 2,4-diphenylcyclobutane-1,3-dicarboxylate; 4-methylbenzenesulfonic acid CAS Name: 2,4-diphenylcyclobutane-1,3-dicarboxylic acid bis[3-(diethylamino)propyl] ester; 4-methylbenzenesulfonic acid IUPAC Name: bis[3-(diethylamino)propyl] 2,4-diphenylcyclobutane-1,3-dicarboxylate; 4-methylbenzenesulfonic acid Traditional Name: 2,4-diphenylcyclobutane-1,3-dicarboxylic acid bis[3-(diethylamino)propyl] ester; tosylic acid Formula: C46H62N2O10S2 MolecularWeight: 867.12188

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCCOC(=O)C1C(C(C1C2=CC=CC=C2)C(=O)OCCCN(CC)CC)C3=CC=CC=C3.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CCN(CC)CCCOC(=O)C1C(C(C1C2=CC=CC=C2)C(=O)OCCCN(CC)CC)C3=CC=CC=C3.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C32H46N2O4.2C7H8O3S/c1-5-33(6-2)21-15-23-37-31(35)29-27(25-17-11-9-12-18-25)30(28(29)26-19-13-10-14-20-26)32(36)38-24-16-22-34(7-3)8-4;2*1-6-2-4-7(5-3-6)11(8,9)10/h9-14,17-20,27-30H,5-8,15-16,21-24H2,1-4H3;2*2-5H,1H3,(H,8,9,10)