copper;trilithium;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);methane;1-methylsulfanylperoxy-3-oxidoperoxysulfanylpropane;3-methylsulfonylpropane-1-sulfonate

C87H105CuLi3N16O32S12 — CID 157456900

About copper;trilithium;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);methane;1-methylsulfanylperoxy-3-oxidoperoxysulfanylpropane;3-methylsulfonylpropane-1-sulfonate

copper;trilithium;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);methane;1-methylsulfanylperoxy-3-oxidoperoxysulfanylpropane;3-methylsulfonylpropane-1-sulfonate (PubChem CID 157456900) has the molecular formula C87H105CuLi3N16O32S12 and a molecular weight of 2356.05 g/mol. Its IUPAC name is copper;trilithium;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);methane;1-methylsulfanylperoxy-3-oxidoperoxysulfanylpropane;3-methylsulfonylpropane-1-sulfonate.

Molecular Properties

• Compound Name: copper;trilithium;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);methane;1-methylsulfanylperoxy-3-oxidoperoxysulfanylpropane;3-methylsulfonylpropane-1-sulfonate
• PubChem CID: 157456900
• Molecular Formula: C87H105CuLi3N16O32S12
• Molecular Weight: 2356.05 g/mol
• Exact Mass: 2353.35
• IUPAC Name: copper;trilithium;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);methane;1-methylsulfanylperoxy-3-oxidoperoxysulfanylpropane;3-methylsulfonylpropane-1-sulfonate
• SMILES: C.CC(O)CNS(=O)(=O)CCCS(=O)(=O)c1ccc(C#N)c(C#N)c1.CC(O)CNS(=O)(=O)CCCS(C)(=O)=O.CC(O)CNS(=O)(=O)CCCS(C)(=O)=O.CS(=O)(=O)CCCS(=O)(=O)[O-].CSOOCCCSOO[O-].N#Cc1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc1C#N.NOC(=O)c1ccccc1.[Cu+2].[Li+].[Li+].[Li+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/C32H16N8.C14H17N3O5S2.C11H10N2O5S2.2C7H17NO5S2.C7H7NO2.2C4H10O5S2.CH4.Cu.3Li/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-11(18)10-17-24(21,22)6-2-5-23(19,20)14-4-3-12(8-15)13(7-14)9-16;12-7-9-2-3-11(6-10(9)8-13)19(14,15)4-1-5-20(16,17)18;2*1-7(9)6-8-15(12,13)5-3-4-14(2,10)11;8-10-7(9)6-4-2-1-3-5-6;1-10(5,6)3-2-4-11(7,8)9;1-10-8-6-3-2-4-11-9-7-5;;;;;/h1-16H;3-4,7,11,17-18H,2,5-6,10H2,1H3;2-3,6H,1,4-5H2,(H,16,17,18);2*7-9H,3-6H2,1-2H3;1-5H,8H2;2-4H2,1H3,(H,7,8,9);5H,2-4H2,1H3;1H4;;;;/q-2;;;;;;;;;+2;3*+1/p-3
• InChIKey: BTLVFSKQSPDSTL-UHFFFAOYSA-K
• XLogP: -4.59
• TPSA: 797.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 45
• Rotatable Bonds: 40
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2356.05
LogP ≤ 5	-4.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;trilithium;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);methane;1-methylsulfanylperoxy-3-oxidoperoxysulfanylpropane;3-methylsulfonylpropane-1-sulfonate?

The IUPAC name of copper;trilithium;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);methane;1-methylsulfanylperoxy-3-oxidoperoxysulfanylpropane;3-methylsulfonylpropane-1-sulfonate (CID 157456900) is copper;trilithium;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);methane;1-methylsulfanylperoxy-3-oxidoperoxysulfanylpropane;3-methylsulfonylpropane-1-sulfonate.

What is the SMILES notation for copper;trilithium;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);methane;1-methylsulfanylperoxy-3-oxidoperoxysulfanylpropane;3-methylsulfonylpropane-1-sulfonate?

The canonical SMILES for copper;trilithium;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);methane;1-methylsulfanylperoxy-3-oxidoperoxysulfanylpropane;3-methylsulfonylpropane-1-sulfonate is C.CC(O)CNS(=O)(=O)CCCS(=O)(=O)c1ccc(C#N)c(C#N)c1.CC(O)CNS(=O)(=O)CCCS(C)(=O)=O.CC(O)CNS(=O)(=O)CCCS(C)(=O)=O.CS(=O)(=O)CCCS(=O)(=O)[O-].CSOOCCCSOO[O-].N#Cc1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc1C#N.NOC(=O)c1ccccc1.[Cu+2].[Li+].[Li+].[Li+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of copper;trilithium;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);methane;1-methylsulfanylperoxy-3-oxidoperoxysulfanylpropane;3-methylsulfonylpropane-1-sulfonate?

The InChIKey is BTLVFSKQSPDSTL-UHFFFAOYSA-K. The full InChI is InChI=1S/C32H16N8.C14H17N3O5S2.C11H10N2O5S2.2C7H17NO5S2.C7H7NO2.2C4H10O5S2.CH4.Cu.3Li/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-11(18)10-17-24(21,22)6-2-5-23(19,20)14-4-3-12(8-15)13(7-14)9-16;12-7-9-2-3-11(6-10(9)8-13)19(14,15)4-1-5-20(16,17)18;2*1-7(9)6-8-15(12,13)5-3-4-14(2,10)11;8-10-7(9)6-4-2-1-3-5-6;1-10(5,6)3-2-4-11(7,8)9;1-10-8-6-3-2-4-11-9-7-5;;;;;/h1-16H;3-4,7,11,17-18H,2,5-6,10H2,1H3;2-3,6H,1,4-5H2,(H,16,17,18);2*7-9H,3-6H2,1-2H3;1-5H,8H2;2-4H2,1H3,(H,7,8,9);5H,2-4H2,1H3;1H4;;;;/q-2;;;;;;;;;+2;3*+1/p-3.

What are the key properties of copper;trilithium;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);methane;1-methylsulfanylperoxy-3-oxidoperoxysulfanylpropane;3-methylsulfonylpropane-1-sulfonate?

copper;trilithium;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);methane;1-methylsulfanylperoxy-3-oxidoperoxysulfanylpropane;3-methylsulfonylpropane-1-sulfonate has a molecular weight of 2356.05 g/mol, XLogP of -4.59, 40 rotatable bonds, 7 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for copper;trilithium;amino benzoate;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);methane;1-methylsulfanylperoxy-3-oxidoperoxysulfanylpropane;3-methylsulfonylpropane-1-sulfonate is sourced from PubChem (CID 157456900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).