[4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl] 3,3-dimethylbutane-1-sulfonate; naphthalene-1,5-disulfonic acid

Systemtic Name: [4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl] 3,3-dimethylbutane-1-sulfonate; naphthalene-1,5-disulfonic acid Openeye Name: [4-[2-(2,4-dichlorophenyl)-4-methyl-5-(1-piperidylcarbamoyl)pyrazol-3-yl]phenyl] 3,3-dimethylbutane-1-sulfonate; naphthalene-1,5-disulfonic acid CAS Name: 3,3-dimethyl-1-butanesulfonic acid; naphthalene-1,5-disulfonic acid IUPAC Name: [4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl] 3,3-dimethylbutane-1-sulfonate; naphthalene-1,5-disulfonic acid Traditional Name: 3,3-dimethylbutane-1-sulfonic acid [4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidinocarbamoyl)pyrazol-3-yl]phenyl] ester; naphthalene-1,5-disulfonic acid Formula: C66H76Cl4N8O14S4 MolecularWeight: 1475.42684

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)OS(=O)(=O)CCC(C)(C)C.CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)OS(=O)(=O)CCC(C)(C)C.C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O

Isomeric SMILES

CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)OS(=O)(=O)CCC(C)(C)C.CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)OS(=O)(=O)CCC(C)(C)C.C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O

InChI

InChI=1S/2C28H34Cl2N4O4S.C10H8O6S2/c2*1-19-25(27(35)32-33-15-6-5-7-16-33)31-34(24-13-10-21(29)18-23(24)30)26(19)20-8-11-22(12-9-20)38-39(36,37)17-14-28(2,3)4;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*8-13,18H,5-7,14-17H2,1-4H3,(H,32,35);1-6H,(H,11,12,13)(H,14,15,16)