copper;dilithium;carbanide;ethanol;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;(2-hydroxypropylamino) 2-methylsulfonylethanesulfonate;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol

C48H56CuLi2N9O16S6- — CID 161349952

About copper;dilithium;carbanide;ethanol;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;(2-hydroxypropylamino) 2-methylsulfonylethanesulfonate;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol

copper;dilithium;carbanide;ethanol;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;(2-hydroxypropylamino) 2-methylsulfonylethanesulfonate;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol (PubChem CID 161349952) has the molecular formula C48H56CuLi2N9O16S6- and a molecular weight of 1284.85 g/mol. Its IUPAC name is copper;dilithium;carbanide;ethanol;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;(2-hydroxypropylamino) 2-methylsulfonylethanesulfonate;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol.

Molecular Properties

• Compound Name: copper;dilithium;carbanide;ethanol;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;(2-hydroxypropylamino) 2-methylsulfonylethanesulfonate;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol
• PubChem CID: 161349952
• Molecular Formula: C48H56CuLi2N9O16S6-
• Molecular Weight: 1284.85 g/mol
• Exact Mass: 1283.18
• IUPAC Name: copper;dilithium;carbanide;ethanol;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;(2-hydroxypropylamino) 2-methylsulfonylethanesulfonate;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol
• SMILES: CC(O)CNOS(=O)(=O)CCS(C)(=O)=O.CCO.CS(=O)(=O)CCCS(=O)(=O)[O-].O=S(=O)(CCO)CS[O-].[CH3-].[Cu+2].[Li+].[Li+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/C32H16N8.C6H15NO6S2.C4H10O5S2.C3H8O4S2.C2H6O.CH3.Cu.2Li/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;1-6(8)5-7-13-15(11,12)4-3-14(2,9)10;1-10(5,6)3-2-4-11(7,8)9;4-1-2-9(6,7)3-8-5;1-2-3;;;;/h1-16H;6-8H,3-5H2,1-2H3;2-4H2,1H3,(H,7,8,9);4-5H,1-3H2;3H,2H2,1H3;1H3;;;/q-2;;;;;-1;+2;2*+1/p-2
• InChIKey: JMEJMXIFTHKFOC-UHFFFAOYSA-L
• XLogP: -2.97
• TPSA: 404.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1284.85
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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;dilithium;carbanide;ethanol;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;(2-hydroxypropylamino) 2-methylsulfonylethanesulfonate;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol?

The IUPAC name of copper;dilithium;carbanide;ethanol;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;(2-hydroxypropylamino) 2-methylsulfonylethanesulfonate;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol (CID 161349952) is copper;dilithium;carbanide;ethanol;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;(2-hydroxypropylamino) 2-methylsulfonylethanesulfonate;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol.

What is the SMILES notation for copper;dilithium;carbanide;ethanol;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;(2-hydroxypropylamino) 2-methylsulfonylethanesulfonate;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol?

The canonical SMILES for copper;dilithium;carbanide;ethanol;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;(2-hydroxypropylamino) 2-methylsulfonylethanesulfonate;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol is CC(O)CNOS(=O)(=O)CCS(C)(=O)=O.CCO.CS(=O)(=O)CCCS(=O)(=O)[O-].O=S(=O)(CCO)CS[O-].[CH3-].[Cu+2].[Li+].[Li+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of copper;dilithium;carbanide;ethanol;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;(2-hydroxypropylamino) 2-methylsulfonylethanesulfonate;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol?

The InChIKey is JMEJMXIFTHKFOC-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H16N8.C6H15NO6S2.C4H10O5S2.C3H8O4S2.C2H6O.CH3.Cu.2Li/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;1-6(8)5-7-13-15(11,12)4-3-14(2,9)10;1-10(5,6)3-2-4-11(7,8)9;4-1-2-9(6,7)3-8-5;1-2-3;;;;/h1-16H;6-8H,3-5H2,1-2H3;2-4H2,1H3,(H,7,8,9);4-5H,1-3H2;3H,2H2,1H3;1H3;;;/q-2;;;;;-1;+2;2*+1/p-2.

What are the key properties of copper;dilithium;carbanide;ethanol;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;(2-hydroxypropylamino) 2-methylsulfonylethanesulfonate;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol?

copper;dilithium;carbanide;ethanol;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;(2-hydroxypropylamino) 2-methylsulfonylethanesulfonate;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol has a molecular weight of 1284.85 g/mol, XLogP of -2.97, 15 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for copper;dilithium;carbanide;ethanol;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;(2-hydroxypropylamino) 2-methylsulfonylethanesulfonate;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol is sourced from PubChem (CID 161349952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).