copper;disodium;ethane;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),19,21(38),22(27),28,30-tridecaene;methane;3-[[4-[4-(methanesulfonamido)butyl]-6-(sulfonatomethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate

C56H80CuN14Na2O8S3 — CID 158442042

About copper;disodium;ethane;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),19,21(38),22(27),28,30-tridecaene;methane;3-[[4-[4-(methanesulfonamido)butyl]-6-(sulfonatomethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate

copper;disodium;ethane;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),19,21(38),22(27),28,30-tridecaene;methane;3-[[4-[4-(methanesulfonamido)butyl]-6-(sulfonatomethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate (PubChem CID 158442042) has the molecular formula C56H80CuN14Na2O8S3 and a molecular weight of 1283.07 g/mol. Its IUPAC name is copper;disodium;ethane;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),19,21(38),22(27),28,30-tridecaene;methane;3-[[4-[4-(methanesulfonamido)butyl]-6-(sulfonatomethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate.

Molecular Properties

• Compound Name: copper;disodium;ethane;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),19,21(38),22(27),28,30-tridecaene;methane;3-[[4-[4-(methanesulfonamido)butyl]-6-(sulfonatomethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate
• PubChem CID: 158442042
• Molecular Formula: C56H80CuN14Na2O8S3
• Molecular Weight: 1283.07 g/mol
• Exact Mass: 1281.45
• IUPAC Name: copper;disodium;ethane;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),19,21(38),22(27),28,30-tridecaene;methane;3-[[4-[4-(methanesulfonamido)butyl]-6-(sulfonatomethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate
• SMILES: C.C.C.C.C.CC.CC.CS(=O)(=O)NCCCCc1nc(NCS(=O)(=O)[O-])nc(Nc2cccc(S(=O)(=O)[O-])c2)n1.[Cu+2].[Na+].[Na+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c4CCCC1)C1=C3CCCC1)c1c2CCCC1
• InChI: InChI=1S/C32H28N8.C15H22N6O8S3.2C2H6.5CH4.Cu.2Na/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;1-30(22,23)17-8-3-2-7-13-19-14(16-10-31(24,25)26)21-15(20-13)18-11-5-4-6-12(9-11)32(27,28)29;2*1-2;;;;;;;;/h1-2,9-10H,3-8,11-16H2;4-6,9,17H,2-3,7-8,10H2,1H3,(H,24,25,26)(H,27,28,29)(H2,16,18,19,20,21);2*1-2H3;5*1H4;;;/q-2;;;;;;;;;+2;2*+1/p-2
• InChIKey: HCYAXLZVCFNPJR-UHFFFAOYSA-L
• XLogP: 4.27
• TPSA: 328.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1283.07
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;disodium;ethane;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),19,21(38),22(27),28,30-tridecaene;methane;3-[[4-[4-(methanesulfonamido)butyl]-6-(sulfonatomethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate?

The IUPAC name of copper;disodium;ethane;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),19,21(38),22(27),28,30-tridecaene;methane;3-[[4-[4-(methanesulfonamido)butyl]-6-(sulfonatomethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate (CID 158442042) is copper;disodium;ethane;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),19,21(38),22(27),28,30-tridecaene;methane;3-[[4-[4-(methanesulfonamido)butyl]-6-(sulfonatomethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate.

What is the SMILES notation for copper;disodium;ethane;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),19,21(38),22(27),28,30-tridecaene;methane;3-[[4-[4-(methanesulfonamido)butyl]-6-(sulfonatomethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate?

The canonical SMILES for copper;disodium;ethane;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),19,21(38),22(27),28,30-tridecaene;methane;3-[[4-[4-(methanesulfonamido)butyl]-6-(sulfonatomethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate is C.C.C.C.C.CC.CC.CS(=O)(=O)NCCCCc1nc(NCS(=O)(=O)[O-])nc(Nc2cccc(S(=O)(=O)[O-])c2)n1.[Cu+2].[Na+].[Na+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c4CCCC1)C1=C3CCCC1)c1c2CCCC1.

What is the InChIKey of copper;disodium;ethane;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),19,21(38),22(27),28,30-tridecaene;methane;3-[[4-[4-(methanesulfonamido)butyl]-6-(sulfonatomethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate?

The InChIKey is HCYAXLZVCFNPJR-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H28N8.C15H22N6O8S3.2C2H6.5CH4.Cu.2Na/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;1-30(22,23)17-8-3-2-7-13-19-14(16-10-31(24,25)26)21-15(20-13)18-11-5-4-6-12(9-11)32(27,28)29;2*1-2;;;;;;;;/h1-2,9-10H,3-8,11-16H2;4-6,9,17H,2-3,7-8,10H2,1H3,(H,24,25,26)(H,27,28,29)(H2,16,18,19,20,21);2*1-2H3;5*1H4;;;/q-2;;;;;;;;;+2;2*+1/p-2.

What are the key properties of copper;disodium;ethane;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),19,21(38),22(27),28,30-tridecaene;methane;3-[[4-[4-(methanesulfonamido)butyl]-6-(sulfonatomethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate?

copper;disodium;ethane;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),19,21(38),22(27),28,30-tridecaene;methane;3-[[4-[4-(methanesulfonamido)butyl]-6-(sulfonatomethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate has a molecular weight of 1283.07 g/mol, XLogP of 4.27, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for copper;disodium;ethane;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),19,21(38),22(27),28,30-tridecaene;methane;3-[[4-[4-(methanesulfonamido)butyl]-6-(sulfonatomethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate is sourced from PubChem (CID 158442042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).