copper;sodium;15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-11,29,37,40-tetraza-2,20,38,39-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3(40),4(9),5,7,10,12,14,16,18,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate

C50H57CuN14NaO12S4-2 — CID 168664946

IUPACcopper;sodium;15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-11,29,37,40-tetraza-2,20,38,39-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3(40),4(9),5,7,10,12,14,16,18,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate
SMILESCN(CCO)CCCNS(=O)(=O)c1ccc2c(c1)C1=N/C2=N\c2[n-]c(c3ccc(S(=O)(=O)NCCCN(C)CCO)cc23)[N-]c2[n-]c(c3cc(S(=O)(=O)NCCCN(C)CCO)ccc23)/N=C2\N=C([N-]1)c1cc(S(=O)(=O)[O-])ccc12.[Cu+2].[Na+]
InChIInChI=1S/C50H58N14O12S4.Cu.Na/c1-62(21-24-65)18-4-15-51-77(68,69)31-7-11-35-39(27-31)47-55-43(35)54-44-36-12-8-32(78(70,71)52-16-5-19-63(2)22-25-66)28-40(36)48(56-44)58-46-38-14-10-34(80(74,75)76)30-42(38)50(60-46)61-49-41-29-33(9-13-37(41)45(57-47)59-49)79(72,73)53-17-6-20-64(3)23-26-67;;/h7-14,27-30,51-53,65-67H,4-6,15-26H2,1-3H3,(H-,57,58,59,60,61,74,75,76);;/q-4;+2;+1/p-1
InChIKeyUPGWSVVKOOTUDB-UHFFFAOYSA-M
MW1260.90 g/mol
LogP-1.01
Rot. Bonds25

About copper;sodium;15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-11,29,37,40-tetraza-2,20,38,39-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3(40),4(9),5,7,10,12,14,16,18,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate

copper;sodium;15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-11,29,37,40-tetraza-2,20,38,39-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3(40),4(9),5,7,10,12,14,16,18,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate (PubChem CID 168664946) has the molecular formula C50H57CuN14NaO12S4-2 and a molecular weight of 1260.90 g/mol. Its IUPAC name is copper;sodium;15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-11,29,37,40-tetraza-2,20,38,39-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3(40),4(9),5,7,10,12,14,16,18,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate.

Molecular Properties

Compound Namecopper;sodium;15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-11,29,37,40-tetraza-2,20,38,39-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3(40),4(9),5,7,10,12,14,16,18,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate
PubChem CID168664946
Molecular FormulaC50H57CuN14NaO12S4-2
Molecular Weight1260.90 g/mol
Exact Mass1259.24
IUPAC Namecopper;sodium;15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-11,29,37,40-tetraza-2,20,38,39-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3(40),4(9),5,7,10,12,14,16,18,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate
SMILESCN(CCO)CCCNS(=O)(=O)c1ccc2c(c1)C1=N/C2=N\c2[n-]c(c3ccc(S(=O)(=O)NCCCN(C)CCO)cc23)[N-]c2[n-]c(c3cc(S(=O)(=O)NCCCN(C)CCO)ccc23)/N=C2\N=C([N-]1)c1cc(S(=O)(=O)[O-])ccc12.[Cu+2].[Na+]
InChIInChI=1S/C50H58N14O12S4.Cu.Na/c1-62(21-24-65)18-4-15-51-77(68,69)31-7-11-35-39(27-31)47-55-43(35)54-44-36-12-8-32(78(70,71)52-16-5-19-63(2)22-25-66)28-40(36)48(56-44)58-46-38-14-10-34(80(74,75)76)30-42(38)50(60-46)61-49-41-29-33(9-13-37(41)45(57-47)59-49)79(72,73)53-17-6-20-64(3)23-26-67;;/h7-14,27-30,51-53,65-67H,4-6,15-26H2,1-3H3,(H-,57,58,59,60,61,74,75,76);;/q-4;+2;+1/p-1
InChIKeyUPGWSVVKOOTUDB-UHFFFAOYSA-M
XLogP-1.01
TPSA371.96 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001260.90
LogP ≤ 5-1.01
H-Bond Donors ≤ 56
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;sodium;15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-11,29,37,40-tetraza-2,20,38,39-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3(40),4(9),5,7,10,12,14,16,18,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate with MolForge

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Related Compounds

Solsperse 5000
CID 90659658
Copper, (N,N',N'',N'''-tetrakis(3-(dimethylamino)propyl)-29H,31H-phthalocyanine-C,C,C,C-tetrasulfonamidato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-
CID 171854
Cuprate(1-), [C,C,C-tris[[[3-[(2-hydroxyethyl)methylamino]propyl]amino]sulfonyl]-29H,31H-phthalocyanine-C-sulfonato(3-)-kappaN29,kappaN30,kappaN31,kappaN32]-, sodium (1:1)
CID 136252458
Astra blue 6gll
CID 92043639
Cuprate(2-), (29H,31H-phthalocyaninedisulfonato(4-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-4-1)-, hydrogen, compd. with 2,2',2''-nitrilotris(ethanol) (1:2:2)
CID 172105
tris(octadec-9-enylammonium) (trisulfonatophthalocyaninato)copper(II)
CID 138059626
Copper, (N,N',N''-tris(3-((2-ethylhexyl)oxy)propyl)-29H,31H-phthalocyanine-1,16,23-trisulfonamidato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-4-2)-
CID 154734681
(SP-4-1)-[N2,N9,N16,N23-Tetrakis[3-(1-methylethoxy)propyl]-29H,31H-phthalocyanine-2,9,16,23-tetrasulfonamidato(2-)-kappaN29,kappaN30,kappaN31,kappaN32]copper
CID 171040517
Copper;3-[[15-[3-(dimethylamino)propylsulfamoyl]-34-[3-[dimethyl(propyl)azaniumyl]propylsulfamoyl]-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(18),14,16,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl]sulfonylamino]propyl-dimethyl-propylazanium;diiodide
CID 178253363
Copper, (N,N,N',N',N'',N'',N''',N'''-octabutyl-29H,31H-phthalocyanine-C,C,C,C-tetrasulfonamidato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-
CID 171880
Copper, (N2,N16-dibutyl-N9,N23-bis(2-ethylhexyl)-29H,31H-phthalocyanine-2,9,16,23-tetrasulfonamidato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-4-1)-
CID 172836
copper 5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octaethyl-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-5,14,23,32-tetrasulfonamide
CID 12891010

Frequently Asked Questions

What is the IUPAC name of copper;sodium;15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-11,29,37,40-tetraza-2,20,38,39-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3(40),4(9),5,7,10,12,14,16,18,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate?
The IUPAC name of copper;sodium;15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-11,29,37,40-tetraza-2,20,38,39-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3(40),4(9),5,7,10,12,14,16,18,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate (CID 168664946) is copper;sodium;15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-11,29,37,40-tetraza-2,20,38,39-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3(40),4(9),5,7,10,12,14,16,18,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate.
What is the SMILES notation for copper;sodium;15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-11,29,37,40-tetraza-2,20,38,39-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3(40),4(9),5,7,10,12,14,16,18,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate?
The canonical SMILES for copper;sodium;15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-11,29,37,40-tetraza-2,20,38,39-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3(40),4(9),5,7,10,12,14,16,18,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate is CN(CCO)CCCNS(=O)(=O)c1ccc2c(c1)C1=N/C2=N\c2[n-]c(c3ccc(S(=O)(=O)NCCCN(C)CCO)cc23)[N-]c2[n-]c(c3cc(S(=O)(=O)NCCCN(C)CCO)ccc23)/N=C2\N=C([N-]1)c1cc(S(=O)(=O)[O-])ccc12.[Cu+2].[Na+].
What is the InChIKey of copper;sodium;15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-11,29,37,40-tetraza-2,20,38,39-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3(40),4(9),5,7,10,12,14,16,18,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate?
The InChIKey is UPGWSVVKOOTUDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C50H58N14O12S4.Cu.Na/c1-62(21-24-65)18-4-15-51-77(68,69)31-7-11-35-39(27-31)47-55-43(35)54-44-36-12-8-32(78(70,71)52-16-5-19-63(2)22-25-66)28-40(36)48(56-44)58-46-38-14-10-34(80(74,75)76)30-42(38)50(60-46)61-49-41-29-33(9-13-37(41)45(57-47)59-49)79(72,73)53-17-6-20-64(3)23-26-67;;/h7-14,27-30,51-53,65-67H,4-6,15-26H2,1-3H3,(H-,57,58,59,60,61,74,75,76);;/q-4;+2;+1/p-1.
What are the key properties of copper;sodium;15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-11,29,37,40-tetraza-2,20,38,39-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3(40),4(9),5,7,10,12,14,16,18,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate?
copper;sodium;15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-11,29,37,40-tetraza-2,20,38,39-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3(40),4(9),5,7,10,12,14,16,18,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate has a molecular weight of 1260.90 g/mol, XLogP of -1.01, 25 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for copper;sodium;15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-11,29,37,40-tetraza-2,20,38,39-tetrazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3(40),4(9),5,7,10,12,14,16,18,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate is sourced from PubChem (CID 168664946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).