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-(3-sulfonatopropylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate

C58H84CuN14Na2O8S3 — CID 157353369

IUPACcopper;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-(3-sulfonatopropylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate
SMILESC.C.C.C.C.CC.CC.CS(=O)(=O)NCCCCc1nc(NCCCS(=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
InChIInChI=1S/C32H28N8.C17H26N6O8S3.2C2H6.5CH4.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;1-32(24,25)19-10-3-2-8-15-21-16(18-9-5-11-33(26,27)28)23-17(22-15)20-13-6-4-7-14(12-13)34(29,30)31;2*1-2;;;;;;;;/h1-2,9-10H,3-8,11-16H2;4,6-7,12,19H,2-3,5,8-11H2,1H3,(H,26,27,28)(H,29,30,31)(H2,18,20,21,22,23);2*1-2H3;5*1H4;;;/q-2;;;;;;;;;+2;2*+1/p-2
InChIKeyBHUHMJJAZBXVGF-UHFFFAOYSA-L
MW1311.13 g/mol
LogP4.71
Rot. Bonds14

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-(3-sulfonatopropylamino)-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-(3-sulfonatopropylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate (PubChem CID 157353369) has the molecular formula C58H84CuN14Na2O8S3 and a molecular weight of 1311.13 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-(3-sulfonatopropylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate.

Molecular Properties

Compound Namecopper;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-(3-sulfonatopropylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate
PubChem CID157353369
Molecular FormulaC58H84CuN14Na2O8S3
Molecular Weight1311.13 g/mol
Exact Mass1309.49
IUPAC Namecopper;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-(3-sulfonatopropylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate
SMILESC.C.C.C.C.CC.CC.CS(=O)(=O)NCCCCc1nc(NCCCS(=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
InChIInChI=1S/C32H28N8.C17H26N6O8S3.2C2H6.5CH4.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;1-32(24,25)19-10-3-2-8-15-21-16(18-9-5-11-33(26,27)28)23-17(22-15)20-13-6-4-7-14(12-13)34(29,30)31;2*1-2;;;;;;;;/h1-2,9-10H,3-8,11-16H2;4,6-7,12,19H,2-3,5,8-11H2,1H3,(H,26,27,28)(H,29,30,31)(H2,18,20,21,22,23);2*1-2H3;5*1H4;;;/q-2;;;;;;;;;+2;2*+1/p-2
InChIKeyBHUHMJJAZBXVGF-UHFFFAOYSA-L
XLogP4.71
TPSA328.84 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001311.13
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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-(3-sulfonatopropylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate with MolForge

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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-(3-sulfonatopropylamino)-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-(3-sulfonatopropylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate (CID 157353369) 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-(3-sulfonatopropylamino)-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-(3-sulfonatopropylamino)-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-(3-sulfonatopropylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate is C.C.C.C.C.CC.CC.CS(=O)(=O)NCCCCc1nc(NCCCS(=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-(3-sulfonatopropylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate?
The InChIKey is BHUHMJJAZBXVGF-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H28N8.C17H26N6O8S3.2C2H6.5CH4.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;1-32(24,25)19-10-3-2-8-15-21-16(18-9-5-11-33(26,27)28)23-17(22-15)20-13-6-4-7-14(12-13)34(29,30)31;2*1-2;;;;;;;;/h1-2,9-10H,3-8,11-16H2;4,6-7,12,19H,2-3,5,8-11H2,1H3,(H,26,27,28)(H,29,30,31)(H2,18,20,21,22,23);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-(3-sulfonatopropylamino)-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-(3-sulfonatopropylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate has a molecular weight of 1311.13 g/mol, XLogP of 4.71, 14 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-(3-sulfonatopropylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate is sourced from PubChem (CID 157353369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).