copper;tetralithium;carbanide;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((E)-2-[2-(hydroxymethoxy)ethylsulfonylmethylsulfonimidoyl]ethenesulfinoperoxoic acid);bis(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate)

C60H80CuLi4N12O32S12 — CID 158896162

About copper;tetralithium;carbanide;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((E)-2-[2-(hydroxymethoxy)ethylsulfonylmethylsulfonimidoyl]ethenesulfinoperoxoic acid);bis(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate)

copper;tetralithium;carbanide;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((E)-2-[2-(hydroxymethoxy)ethylsulfonylmethylsulfonimidoyl]ethenesulfinoperoxoic acid);bis(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate) (PubChem CID 158896162) has the molecular formula C60H80CuLi4N12O32S12 and a molecular weight of 1957.47 g/mol. Its IUPAC name is copper;tetralithium;carbanide;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((E)-2-[2-(hydroxymethoxy)ethylsulfonylmethylsulfonimidoyl]ethenesulfinoperoxoic acid);bis(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate).

Molecular Properties

• Compound Name: copper;tetralithium;carbanide;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((E)-2-[2-(hydroxymethoxy)ethylsulfonylmethylsulfonimidoyl]ethenesulfinoperoxoic acid);bis(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate)
• PubChem CID: 158896162
• Molecular Formula: C60H80CuLi4N12O32S12
• Molecular Weight: 1957.47 g/mol
• Exact Mass: 1955.16
• IUPAC Name: copper;tetralithium;carbanide;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((E)-2-[2-(hydroxymethoxy)ethylsulfonylmethylsulfonimidoyl]ethenesulfinoperoxoic acid);bis(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate)
• SMILES: CS(=O)(=O)CCCS(=O)(=O)NCC(O)CS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)NCC(O)CS(=O)(=O)[O-].[CH3-].[CH3-].[Cu+2].[H]N=S(=O)(/C=C/S(=O)OO)CS(=O)(=O)CCOCO.[H]N=S(=O)(/C=C/S(=O)OO)CS(=O)(=O)CCOCO.[Li+].[Li+].[Li+].[Li+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/C32H16N8.2C7H17NO8S3.2C6H13NO8S3.2CH3.Cu.4Li/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;2*1-17(10,11)3-2-4-18(12,13)8-5-7(9)6-19(14,15)16;2*7-17(11,4-2-16(10)15-9)6-18(12,13)3-1-14-5-8;;;;;;;/h1-16H;2*7-9H,2-6H2,1H3,(H,14,15,16);2*2,4,7-9H,1,3,5-6H2;2*1H3;;;;;/q-2;;;;;2*-1;+2;4*+1/p-2/b;;;2*4-2+
• InChIKey: CVSBCYCVLBGZAB-PFMNUWSFSA-L
• XLogP: -12.47
• TPSA: 723.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 36
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1957.47
LogP ≤ 5	-12.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;tetralithium;carbanide;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((E)-2-[2-(hydroxymethoxy)ethylsulfonylmethylsulfonimidoyl]ethenesulfinoperoxoic acid);bis(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate)?

The IUPAC name of copper;tetralithium;carbanide;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((E)-2-[2-(hydroxymethoxy)ethylsulfonylmethylsulfonimidoyl]ethenesulfinoperoxoic acid);bis(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate) (CID 158896162) is copper;tetralithium;carbanide;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((E)-2-[2-(hydroxymethoxy)ethylsulfonylmethylsulfonimidoyl]ethenesulfinoperoxoic acid);bis(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate).

What is the SMILES notation for copper;tetralithium;carbanide;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((E)-2-[2-(hydroxymethoxy)ethylsulfonylmethylsulfonimidoyl]ethenesulfinoperoxoic acid);bis(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate)?

The canonical SMILES for copper;tetralithium;carbanide;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((E)-2-[2-(hydroxymethoxy)ethylsulfonylmethylsulfonimidoyl]ethenesulfinoperoxoic acid);bis(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate) is CS(=O)(=O)CCCS(=O)(=O)NCC(O)CS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)NCC(O)CS(=O)(=O)[O-].[CH3-].[CH3-].[Cu+2].[H]N=S(=O)(/C=C/S(=O)OO)CS(=O)(=O)CCOCO.[H]N=S(=O)(/C=C/S(=O)OO)CS(=O)(=O)CCOCO.[Li+].[Li+].[Li+].[Li+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of copper;tetralithium;carbanide;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((E)-2-[2-(hydroxymethoxy)ethylsulfonylmethylsulfonimidoyl]ethenesulfinoperoxoic acid);bis(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate)?

The InChIKey is CVSBCYCVLBGZAB-PFMNUWSFSA-L. The full InChI is InChI=1S/C32H16N8.2C7H17NO8S3.2C6H13NO8S3.2CH3.Cu.4Li/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;2*1-17(10,11)3-2-4-18(12,13)8-5-7(9)6-19(14,15)16;2*7-17(11,4-2-16(10)15-9)6-18(12,13)3-1-14-5-8;;;;;;;/h1-16H;2*7-9H,2-6H2,1H3,(H,14,15,16);2*2,4,7-9H,1,3,5-6H2;2*1H3;;;;;/q-2;;;;;2*-1;+2;4*+1/p-2/b;;;2*4-2+;;;;;;;.

What are the key properties of copper;tetralithium;carbanide;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((E)-2-[2-(hydroxymethoxy)ethylsulfonylmethylsulfonimidoyl]ethenesulfinoperoxoic acid);bis(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate)?

copper;tetralithium;carbanide;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((E)-2-[2-(hydroxymethoxy)ethylsulfonylmethylsulfonimidoyl]ethenesulfinoperoxoic acid);bis(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate) has a molecular weight of 1957.47 g/mol, XLogP of -12.47, 36 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for copper;tetralithium;carbanide;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((E)-2-[2-(hydroxymethoxy)ethylsulfonylmethylsulfonimidoyl]ethenesulfinoperoxoic acid);bis(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate) is sourced from PubChem (CID 158896162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).