copper;3-[[4-(benzylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;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;sulfur trioxide

C57H73CuN15O8S3 — CID 158782987

About copper;3-[[4-(benzylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;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;sulfur trioxide

copper;3-[[4-(benzylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;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;sulfur trioxide (PubChem CID 158782987) has the molecular formula C57H73CuN15O8S3 and a molecular weight of 1256.05 g/mol. Its IUPAC name is copper;3-[[4-(benzylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;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;sulfur trioxide.

Molecular Properties

• Compound Name: copper;3-[[4-(benzylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;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;sulfur trioxide
• PubChem CID: 158782987
• Molecular Formula: C57H73CuN15O8S3
• Molecular Weight: 1256.05 g/mol
• Exact Mass: 1254.42
• IUPAC Name: copper;3-[[4-(benzylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;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;sulfur trioxide
• SMILES: C.C.C.C.CC.CS(=O)(=O)NCCNc1nc(NCc2ccccc2)nc(Nc2cccc(S(=O)(=O)O)c2)n1.O=S(=O)=O.[Cu+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c4CCCC1)C1=C3CCCC1)c1c2CCCC1
• InChI: InChI=1S/C32H28N8.C19H23N7O5S2.C2H6.4CH4.Cu.O3S/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;1-32(27,28)22-11-10-20-17-24-18(21-13-14-6-3-2-4-7-14)26-19(25-17)23-15-8-5-9-16(12-15)33(29,30)31;1-2;;;;;;1-4(2)3/h1-2,9-10H,3-8,11-16H2;2-9,12,22H,10-11,13H2,1H3,(H,29,30,31)(H3,20,21,23,24,25,26);1-2H3;4*1H4;;/q-2;;;;;;;+2
• InChIKey: IRHZGMRYXZTPKU-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 332.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.05
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	5
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;3-[[4-(benzylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;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;sulfur trioxide?

The IUPAC name of copper;3-[[4-(benzylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;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;sulfur trioxide (CID 158782987) is copper;3-[[4-(benzylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;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;sulfur trioxide.

What is the SMILES notation for copper;3-[[4-(benzylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;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;sulfur trioxide?

The canonical SMILES for copper;3-[[4-(benzylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;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;sulfur trioxide is C.C.C.C.CC.CS(=O)(=O)NCCNc1nc(NCc2ccccc2)nc(Nc2cccc(S(=O)(=O)O)c2)n1.O=S(=O)=O.[Cu+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c4CCCC1)C1=C3CCCC1)c1c2CCCC1.

What is the InChIKey of copper;3-[[4-(benzylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;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;sulfur trioxide?

The InChIKey is IRHZGMRYXZTPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8.C19H23N7O5S2.C2H6.4CH4.Cu.O3S/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;1-32(27,28)22-11-10-20-17-24-18(21-13-14-6-3-2-4-7-14)26-19(25-17)23-15-8-5-9-16(12-15)33(29,30)31;1-2;;;;;;1-4(2)3/h1-2,9-10H,3-8,11-16H2;2-9,12,22H,10-11,13H2,1H3,(H,29,30,31)(H3,20,21,23,24,25,26);1-2H3;4*1H4;;/q-2;;;;;;;+2;.

What are the key properties of copper;3-[[4-(benzylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;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;sulfur trioxide?

copper;3-[[4-(benzylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;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;sulfur trioxide has a molecular weight of 1256.05 g/mol, XLogP of 9.73, 11 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for copper;3-[[4-(benzylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;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;sulfur trioxide is sourced from PubChem (CID 158782987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).