trilithium;amino benzoate;carbanide;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;38,40-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[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;2-hydroxyethylsulfonylmethanesulfinate;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);3-methylsulfonylpropane-1-sulfonate

C88H108CuLi3N16O32S12- — CID 158179102

About trilithium;amino benzoate;carbanide;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;38,40-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[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;2-hydroxyethylsulfonylmethanesulfinate;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);3-methylsulfonylpropane-1-sulfonate

trilithium;amino benzoate;carbanide;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;38,40-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[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;2-hydroxyethylsulfonylmethanesulfinate;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);3-methylsulfonylpropane-1-sulfonate (PubChem CID 158179102) has the molecular formula C88H108CuLi3N16O32S12- and a molecular weight of 2371.08 g/mol. Its IUPAC name is trilithium;amino benzoate;carbanide;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;38,40-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[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;2-hydroxyethylsulfonylmethanesulfinate;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);3-methylsulfonylpropane-1-sulfonate.

Molecular Properties

• Compound Name: trilithium;amino benzoate;carbanide;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;38,40-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[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;2-hydroxyethylsulfonylmethanesulfinate;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);3-methylsulfonylpropane-1-sulfonate
• PubChem CID: 158179102
• Molecular Formula: C88H108CuLi3N16O32S12-
• Molecular Weight: 2371.08 g/mol
• Exact Mass: 2368.37
• IUPAC Name: trilithium;amino benzoate;carbanide;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;38,40-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[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;2-hydroxyethylsulfonylmethanesulfinate;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);3-methylsulfonylpropane-1-sulfonate
• SMILES: 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-].Cn1c2nc3nc(nc4c5ccccc5c(nc5nc(nc1c1ccccc12)-c1ccccc1-5)n4C)-c1ccccc1-3.N#Cc1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc1C#N.NOC(=O)c1ccccc1.O=S([O-])CS(=O)(=O)CCO.[CH3-].[Cu].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C34H22N8.C14H17N3O5S2.C11H10N2O5S2.2C7H17NO5S2.C7H7NO2.C4H10O5S2.C3H8O5S2.CH3.Cu.3Li/c1-41-31-23-15-7-8-16-24(23)32(41)38-28-20-12-4-6-14-22(20)30(36-28)40-34-26-18-10-9-17-25(26)33(42(34)2)39-29-21-13-5-3-11-19(21)27(35-29)37-31;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;4-1-2-10(7,8)3-9(5)6;;;;;/h3-18H,1-2H3;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);4H,1-3H2,(H,5,6);1H3;;;;/q;;;;;;;;-1;;3*+1/p-3/b37-27-,37-31-,38-28-,38-32-,39-29-,39-33-,40-30-,40-34-
• InChIKey: IWNNKTJLNKUICD-AVYZLKLPSA-K
• XLogP: -6.26
• TPSA: 813.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 45
• Rotatable Bonds: 36
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2371.08
LogP ≤ 5	-6.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trilithium;amino benzoate;carbanide;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;38,40-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[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;2-hydroxyethylsulfonylmethanesulfinate;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);3-methylsulfonylpropane-1-sulfonate?

The IUPAC name of trilithium;amino benzoate;carbanide;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;38,40-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[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;2-hydroxyethylsulfonylmethanesulfinate;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);3-methylsulfonylpropane-1-sulfonate (CID 158179102) is trilithium;amino benzoate;carbanide;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;38,40-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[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;2-hydroxyethylsulfonylmethanesulfinate;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);3-methylsulfonylpropane-1-sulfonate.

What is the SMILES notation for trilithium;amino benzoate;carbanide;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;38,40-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[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;2-hydroxyethylsulfonylmethanesulfinate;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);3-methylsulfonylpropane-1-sulfonate?

The canonical SMILES for trilithium;amino benzoate;carbanide;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;38,40-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[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;2-hydroxyethylsulfonylmethanesulfinate;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);3-methylsulfonylpropane-1-sulfonate is 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-].Cn1c2nc3nc(nc4c5ccccc5c(nc5nc(nc1c1ccccc12)-c1ccccc1-5)n4C)-c1ccccc1-3.N#Cc1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc1C#N.NOC(=O)c1ccccc1.O=S([O-])CS(=O)(=O)CCO.[CH3-].[Cu].[Li+].[Li+].[Li+].

What is the InChIKey of trilithium;amino benzoate;carbanide;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;38,40-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[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;2-hydroxyethylsulfonylmethanesulfinate;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);3-methylsulfonylpropane-1-sulfonate?

The InChIKey is IWNNKTJLNKUICD-AVYZLKLPSA-K. The full InChI is InChI=1S/C34H22N8.C14H17N3O5S2.C11H10N2O5S2.2C7H17NO5S2.C7H7NO2.C4H10O5S2.C3H8O5S2.CH3.Cu.3Li/c1-41-31-23-15-7-8-16-24(23)32(41)38-28-20-12-4-6-14-22(20)30(36-28)40-34-26-18-10-9-17-25(26)33(42(34)2)39-29-21-13-5-3-11-19(21)27(35-29)37-31;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;4-1-2-10(7,8)3-9(5)6;;;;;/h3-18H,1-2H3;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);4H,1-3H2,(H,5,6);1H3;;;;/q;;;;;;;;-1;;3*+1/p-3/b37-27-,37-31-,38-28-,38-32-,39-29-,39-33-,40-30-,40-34-;;;;;;;;;;;;.

What are the key properties of trilithium;amino benzoate;carbanide;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;38,40-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[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;2-hydroxyethylsulfonylmethanesulfinate;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);3-methylsulfonylpropane-1-sulfonate?

trilithium;amino benzoate;carbanide;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;38,40-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[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;2-hydroxyethylsulfonylmethanesulfinate;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);3-methylsulfonylpropane-1-sulfonate has a molecular weight of 2371.08 g/mol, XLogP of -6.26, 36 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for trilithium;amino benzoate;carbanide;copper;3-(3,4-dicyanophenyl)sulfonyl-N-(2-hydroxypropyl)propane-1-sulfonamide;3-(3,4-dicyanophenyl)sulfonylpropane-1-sulfonate;38,40-dimethyl-2,11,20,29,37,38,39,40-octazanonacyclo[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;2-hydroxyethylsulfonylmethanesulfinate;bis(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);3-methylsulfonylpropane-1-sulfonate is sourced from PubChem (CID 158179102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).