copper;3-[[4-amino-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;methane;2,5,11,20,23,29,38,40-octaza-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene

C45H39CuN17O8S3 — CID 157281035

IUPACcopper;3-[[4-amino-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;methane;2,5,11,20,23,29,38,40-octaza-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene
SMILESC.CC.CS(=O)(=O)NC1CN1c1nc(N)nc(Nc2cc(S(=O)(=O)O)ccc2SOOO)n1.[Cu+2].c1cnc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ncccc1-3)c1ccccc21
InChIInChI=1S/C30H14N10.C12H15N7O8S3.C2H6.CH4.Cu/c1-3-9-17-15(7-1)23-33-25(17)37-29-22-20(12-6-14-32-22)28(40-29)36-24-16-8-2-4-10-18(16)26(34-24)38-30-21-19(11-5-13-31-21)27(35-23)39-30;1-29(21,22)18-9-5-19(9)12-16-10(13)15-11(17-12)14-7-4-6(30(23,24)25)2-3-8(7)28-27-26-20;1-2;;/h1-14H;2-4,9,18,20H,5H2,1H3,(H,23,24,25)(H3,13,14,15,16,17);1-2H3;1H4;/q-2;;;;+2
InChIKeyAZQZQURKNLBPRP-UHFFFAOYSA-N
MW1105.66 g/mol
LogP6.14
Rot. Bonds9

About copper;3-[[4-amino-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;methane;2,5,11,20,23,29,38,40-octaza-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene

copper;3-[[4-amino-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;methane;2,5,11,20,23,29,38,40-octaza-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene (PubChem CID 157281035) has the molecular formula C45H39CuN17O8S3 and a molecular weight of 1105.66 g/mol. Its IUPAC name is copper;3-[[4-amino-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;methane;2,5,11,20,23,29,38,40-octaza-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene.

Molecular Properties

Compound Namecopper;3-[[4-amino-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;methane;2,5,11,20,23,29,38,40-octaza-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene
PubChem CID157281035
Molecular FormulaC45H39CuN17O8S3
Molecular Weight1105.66 g/mol
Exact Mass1104.16
IUPAC Namecopper;3-[[4-amino-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;methane;2,5,11,20,23,29,38,40-octaza-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene
SMILESC.CC.CS(=O)(=O)NC1CN1c1nc(N)nc(Nc2cc(S(=O)(=O)O)ccc2SOOO)n1.[Cu+2].c1cnc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ncccc1-3)c1ccccc21
InChIInChI=1S/C30H14N10.C12H15N7O8S3.C2H6.CH4.Cu/c1-3-9-17-15(7-1)23-33-25(17)37-29-22-20(12-6-14-32-22)28(40-29)36-24-16-8-2-4-10-18(16)26(34-24)38-30-21-19(11-5-13-31-21)27(35-23)39-30;1-29(21,22)18-9-5-19(9)12-16-10(13)15-11(17-12)14-7-4-6(30(23,24)25)2-3-8(7)28-27-26-20;1-2;;/h1-14H;2-4,9,18,20H,5H2,1H3,(H,23,24,25)(H3,13,14,15,16,17);1-2H3;1H4;/q-2;;;;+2
InChIKeyAZQZQURKNLBPRP-UHFFFAOYSA-N
XLogP6.14
TPSA350.28 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.66
LogP ≤ 56.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze copper;3-[[4-amino-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;methane;2,5,11,20,23,29,38,40-octaza-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper;3-[[4-amino-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;methane;2,5,11,20,23,29,38,40-octaza-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene?
The IUPAC name of copper;3-[[4-amino-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;methane;2,5,11,20,23,29,38,40-octaza-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene (CID 157281035) is copper;3-[[4-amino-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;methane;2,5,11,20,23,29,38,40-octaza-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene.
What is the SMILES notation for copper;3-[[4-amino-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;methane;2,5,11,20,23,29,38,40-octaza-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene?
The canonical SMILES for copper;3-[[4-amino-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;methane;2,5,11,20,23,29,38,40-octaza-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene is C.CC.CS(=O)(=O)NC1CN1c1nc(N)nc(Nc2cc(S(=O)(=O)O)ccc2SOOO)n1.[Cu+2].c1cnc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ncccc1-3)c1ccccc21.
What is the InChIKey of copper;3-[[4-amino-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;methane;2,5,11,20,23,29,38,40-octaza-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene?
The InChIKey is AZQZQURKNLBPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14N10.C12H15N7O8S3.C2H6.CH4.Cu/c1-3-9-17-15(7-1)23-33-25(17)37-29-22-20(12-6-14-32-22)28(40-29)36-24-16-8-2-4-10-18(16)26(34-24)38-30-21-19(11-5-13-31-21)27(35-23)39-30;1-29(21,22)18-9-5-19(9)12-16-10(13)15-11(17-12)14-7-4-6(30(23,24)25)2-3-8(7)28-27-26-20;1-2;;/h1-14H;2-4,9,18,20H,5H2,1H3,(H,23,24,25)(H3,13,14,15,16,17);1-2H3;1H4;/q-2;;;;+2.
What are the key properties of copper;3-[[4-amino-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;methane;2,5,11,20,23,29,38,40-octaza-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene?
copper;3-[[4-amino-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;methane;2,5,11,20,23,29,38,40-octaza-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene has a molecular weight of 1105.66 g/mol, XLogP of 6.14, 9 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for copper;3-[[4-amino-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;methane;2,5,11,20,23,29,38,40-octaza-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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene is sourced from PubChem (CID 157281035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).