calcium; 2-diethylaminoethyl 1-cyclohexylcyclohexane-1-carboxylate; 2-sulfobutanedioate

Systemtic Name: calcium; 2-diethylaminoethyl 1-cyclohexylcyclohexane-1-carboxylate; 2-sulfobutanedioate Openeye Name: calcium; 2-diethylaminoethyl 1-cyclohexylcyclohexanecarboxylate; 2-sulfobutanedioate CAS Name: calcium; 1-cyclohexyl-1-cyclohexanecarboxylic acid 2-diethylaminoethyl ester; 2-sulfobutanedioate IUPAC Name: calcium; 2-diethylaminoethyl 1-cyclohexylcyclohexane-1-carboxylate; 2-sulfobutanedioate Traditional Name: calcium; 1-cyclohexylcyclohexanecarboxylic acid 2-diethylaminoethyl ester; 2-sulfosuccinate Formula: C23H39CaNO9S MolecularWeight: 545.70006

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2.C(C(C(=O)[O-])S(=O)(=O)O)C(=O)[O-].[Ca+2]

Isomeric SMILES

CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2.C(C(C(=O)[O-])S(=O)(=O)O)C(=O)[O-].[Ca+2]

InChI

InChI=1S/C19H35NO2.C4H6O7S.Ca/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17;5-3(6)1-2(4(7)8)12(9,10)11;/h17H,3-16H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q;;+2/p-2