copper;disodium;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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate

C32H14CuN8Na2O6S2 — CID 53488190

IUPACcopper;disodium;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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate
SMILESO=S(=O)([O-])c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccc(S(=O)(=O)[O-])cc1-3)c1ccccc21.[Cu+2].[Na+].[Na+]
InChIInChI=1S/C32H16N8O6S2.Cu.2Na/c41-47(42,43)15-9-11-21-23(13-15)32-38-28-20-8-4-2-6-18(20)26(34-28)36-30-22-12-10-16(48(44,45)46)14-24(22)31(40-30)37-27-19-7-3-1-5-17(19)25(33-27)35-29(21)39-32;;;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);;;/q-2;+2;2*+1/p-2
InChIKeyLSASILAMYYWGBH-UHFFFAOYSA-L
MW780.17 g/mol
LogP-2.06
Rot. Bonds2

About copper;disodium;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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate

copper;disodium;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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate (PubChem CID 53488190) has the molecular formula C32H14CuN8Na2O6S2 and a molecular weight of 780.17 g/mol. Its IUPAC name is copper;disodium;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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate.

Molecular Properties

Compound Namecopper;disodium;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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate
PubChem CID53488190
Molecular FormulaC32H14CuN8Na2O6S2
Molecular Weight780.17 g/mol
Exact Mass778.96
IUPAC Namecopper;disodium;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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate
SMILESO=S(=O)([O-])c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccc(S(=O)(=O)[O-])cc1-3)c1ccccc21.[Cu+2].[Na+].[Na+]
InChIInChI=1S/C32H16N8O6S2.Cu.2Na/c41-47(42,43)15-9-11-21-23(13-15)32-38-28-20-8-4-2-6-18(20)26(34-28)36-30-22-12-10-16(48(44,45)46)14-24(22)31(40-30)37-27-19-7-3-1-5-17(19)25(33-27)35-29(21)39-32;;;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);;;/q-2;+2;2*+1/p-2
InChIKeyLSASILAMYYWGBH-UHFFFAOYSA-L
XLogP-2.06
TPSA219.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.17
LogP ≤ 5-2.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze copper;disodium;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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper;disodium;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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate?
The IUPAC name of copper;disodium;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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate (CID 53488190) is copper;disodium;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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate.
What is the SMILES notation for copper;disodium;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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate?
The canonical SMILES for copper;disodium;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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate is O=S(=O)([O-])c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccc(S(=O)(=O)[O-])cc1-3)c1ccccc21.[Cu+2].[Na+].[Na+].
What is the InChIKey of copper;disodium;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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate?
The InChIKey is LSASILAMYYWGBH-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H16N8O6S2.Cu.2Na/c41-47(42,43)15-9-11-21-23(13-15)32-38-28-20-8-4-2-6-18(20)26(34-28)36-30-22-12-10-16(48(44,45)46)14-24(22)31(40-30)37-27-19-7-3-1-5-17(19)25(33-27)35-29(21)39-32;;;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);;;/q-2;+2;2*+1/p-2.
What are the key properties of copper;disodium;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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate?
copper;disodium;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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate has a molecular weight of 780.17 g/mol, XLogP of -2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;disodium;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(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate is sourced from PubChem (CID 53488190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).