copper;trisodium;3-[[14,23-bis(3-sulfonatopropoxy)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]oxy]propane-1-sulfonate

C41H31CuN8Na3O12S3 — CID 140661902

IUPACcopper;trisodium;3-[[14,23-bis(3-sulfonatopropoxy)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]oxy]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOc1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1cccc(OCCCS(=O)(=O)[O-])c1-3)c1cccc(OCCCS(=O)(=O)[O-])c21.[Cu+2].[Na+].[Na+].[Na+]
InChIInChI=1S/C41H34N8O12S3.Cu.3Na/c50-62(51,52)20-6-17-59-28-14-3-11-25-31(28)40-45-36(25)43-34-23-9-1-2-10-24(23)35(42-34)44-39-32-26(12-4-15-29(32)60-18-7-21-63(53,54)55)37(46-39)48-41-33-27(38(47-40)49-41)13-5-16-30(33)61-19-8-22-64(56,57)58;;;;/h1-5,9-16H,6-8,17-22H2,(H3-2,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58);;;;/q-2;+2;3*+1/p-3
InChIKeyGWPVYPBMIJXMQB-UHFFFAOYSA-K
MW1056.46 g/mol
LogP-4.92
Rot. Bonds15

About copper;trisodium;3-[[14,23-bis(3-sulfonatopropoxy)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]oxy]propane-1-sulfonate

copper;trisodium;3-[[14,23-bis(3-sulfonatopropoxy)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]oxy]propane-1-sulfonate (PubChem CID 140661902) has the molecular formula C41H31CuN8Na3O12S3 and a molecular weight of 1056.46 g/mol. Its IUPAC name is copper;trisodium;3-[[14,23-bis(3-sulfonatopropoxy)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]oxy]propane-1-sulfonate.

Molecular Properties

Compound Namecopper;trisodium;3-[[14,23-bis(3-sulfonatopropoxy)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]oxy]propane-1-sulfonate
PubChem CID140661902
Molecular FormulaC41H31CuN8Na3O12S3
Molecular Weight1056.46 g/mol
Exact Mass1055.02
IUPAC Namecopper;trisodium;3-[[14,23-bis(3-sulfonatopropoxy)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]oxy]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOc1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1cccc(OCCCS(=O)(=O)[O-])c1-3)c1cccc(OCCCS(=O)(=O)[O-])c21.[Cu+2].[Na+].[Na+].[Na+]
InChIInChI=1S/C41H34N8O12S3.Cu.3Na/c50-62(51,52)20-6-17-59-28-14-3-11-25-31(28)40-45-36(25)43-34-23-9-1-2-10-24(23)35(42-34)44-39-32-26(12-4-15-29(32)60-18-7-21-63(53,54)55)37(46-39)48-41-33-27(38(47-40)49-41)13-5-16-30(33)61-19-8-22-64(56,57)58;;;;/h1-5,9-16H,6-8,17-22H2,(H3-2,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58);;;;/q-2;+2;3*+1/p-3
InChIKeyGWPVYPBMIJXMQB-UHFFFAOYSA-K
XLogP-4.92
TPSA304.83 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.46
LogP ≤ 5-4.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze copper;trisodium;3-[[14,23-bis(3-sulfonatopropoxy)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]oxy]propane-1-sulfonate with MolForge

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Related Compounds

Nickel(II) 5,9,14,18,23,27,32,36-octabutoxy-2,3-naphthalocyanine
CID 16133043
Aluminum 1,8,15,22-tetraphenoxy-29H,31H-phthalocyanine chloride
CID 16218833
5,9,14,18,23,27,32,36-Octabutoxy-2,3-naphthalocyanine nickel(II) salt
CID 146014589
Pd(II) 1,4,8,11,15,18,22,25-octabutoxyphthalocyanine
CID 154728418
Copper(II) 5,9,14,18,23,27,32,36-octabutoxy-2,3-naphthalocyanine
CID 16133377
Copper(ii)1,4,8,11,15,18,22,25-octa-butoxyphthalocyanine
CID 5177118
Vanadyl 2,9,16,23-tetraphenoxy-29H,31H-phthalocyanine, Dye content 98 %
CID 16212675
Palladium(2+);5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 5246616
Cobalt(2+);5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 5246618
Cobalt(2+);5,14,26,35-tetrakis(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 58939255
1,4,8,11,15,18,22,25-Octabutoxyphthalocyanine nickel(II) salt
CID 4532217
Copper(ii)5,9,14,18,23,27,32,36-octabutoxy-2,3-naphthalocyanine
CID 16132549

Frequently Asked Questions

What is the IUPAC name of copper;trisodium;3-[[14,23-bis(3-sulfonatopropoxy)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]oxy]propane-1-sulfonate?
The IUPAC name of copper;trisodium;3-[[14,23-bis(3-sulfonatopropoxy)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]oxy]propane-1-sulfonate (CID 140661902) is copper;trisodium;3-[[14,23-bis(3-sulfonatopropoxy)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]oxy]propane-1-sulfonate.
What is the SMILES notation for copper;trisodium;3-[[14,23-bis(3-sulfonatopropoxy)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]oxy]propane-1-sulfonate?
The canonical SMILES for copper;trisodium;3-[[14,23-bis(3-sulfonatopropoxy)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]oxy]propane-1-sulfonate is O=S(=O)([O-])CCCOc1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1cccc(OCCCS(=O)(=O)[O-])c1-3)c1cccc(OCCCS(=O)(=O)[O-])c21.[Cu+2].[Na+].[Na+].[Na+].
What is the InChIKey of copper;trisodium;3-[[14,23-bis(3-sulfonatopropoxy)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]oxy]propane-1-sulfonate?
The InChIKey is GWPVYPBMIJXMQB-UHFFFAOYSA-K. The full InChI is InChI=1S/C41H34N8O12S3.Cu.3Na/c50-62(51,52)20-6-17-59-28-14-3-11-25-31(28)40-45-36(25)43-34-23-9-1-2-10-24(23)35(42-34)44-39-32-26(12-4-15-29(32)60-18-7-21-63(53,54)55)37(46-39)48-41-33-27(38(47-40)49-41)13-5-16-30(33)61-19-8-22-64(56,57)58;;;;/h1-5,9-16H,6-8,17-22H2,(H3-2,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58);;;;/q-2;+2;3*+1/p-3.
What are the key properties of copper;trisodium;3-[[14,23-bis(3-sulfonatopropoxy)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]oxy]propane-1-sulfonate?
copper;trisodium;3-[[14,23-bis(3-sulfonatopropoxy)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]oxy]propane-1-sulfonate has a molecular weight of 1056.46 g/mol, XLogP of -4.92, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for copper;trisodium;3-[[14,23-bis(3-sulfonatopropoxy)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]oxy]propane-1-sulfonate is sourced from PubChem (CID 140661902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).