copper;sodium;(1Z,11Z,19Z,29Z)-15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-2,11,20,29-tetraza-37,38,39,40-tetrazanidanonacyclo[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),14,16,19,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate

C50H57CuN14NaO12S4-2 — CID 156599337

IUPACcopper;sodium;(1Z,11Z,19Z,29Z)-15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-2,11,20,29-tetraza-37,38,39,40-tetrazanidanonacyclo[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),14,16,19,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate
SMILESCN(CCO)CCCNS(=O)(=O)c1ccc2c3[n-]c(c2c1)/N=c1\[n-]/c(c2cc(S(=O)(=O)NCCCN(C)CCO)ccc12)=N\c1[n-]c(c2ccc(S(=O)(=O)[O-])cc12)/N=c1\[n-]/c(c2ccc(S(=O)(=O)NCCCN(C)CCO)cc12)=N\3.[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-4,54,55,56,57,58,59,60,61,74,75,76);;/q-4;+2;+1/p-1
InChIKeyRHRDADYLRDIVRP-UHFFFAOYSA-M
MW1260.90 g/mol
LogP-4.07
Rot. Bonds25

About copper;sodium;(1Z,11Z,19Z,29Z)-15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-2,11,20,29-tetraza-37,38,39,40-tetrazanidanonacyclo[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),14,16,19,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate

copper;sodium;(1Z,11Z,19Z,29Z)-15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-2,11,20,29-tetraza-37,38,39,40-tetrazanidanonacyclo[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),14,16,19,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate (PubChem CID 156599337) has the molecular formula C50H57CuN14NaO12S4-2 and a molecular weight of 1260.90 g/mol. Its IUPAC name is copper;sodium;(1Z,11Z,19Z,29Z)-15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-2,11,20,29-tetraza-37,38,39,40-tetrazanidanonacyclo[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),14,16,19,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate.

Molecular Properties

Compound Namecopper;sodium;(1Z,11Z,19Z,29Z)-15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-2,11,20,29-tetraza-37,38,39,40-tetrazanidanonacyclo[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),14,16,19,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate
PubChem CID156599337
Molecular FormulaC50H57CuN14NaO12S4-2
Molecular Weight1260.90 g/mol
Exact Mass1259.24
IUPAC Namecopper;sodium;(1Z,11Z,19Z,29Z)-15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-2,11,20,29-tetraza-37,38,39,40-tetrazanidanonacyclo[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),14,16,19,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate
SMILESCN(CCO)CCCNS(=O)(=O)c1ccc2c3[n-]c(c2c1)/N=c1\[n-]/c(c2cc(S(=O)(=O)NCCCN(C)CCO)ccc12)=N\c1[n-]c(c2ccc(S(=O)(=O)[O-])cc12)/N=c1\[n-]/c(c2ccc(S(=O)(=O)NCCCN(C)CCO)cc12)=N\3.[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-4,54,55,56,57,58,59,60,61,74,75,76);;/q-4;+2;+1/p-1
InChIKeyRHRDADYLRDIVRP-UHFFFAOYSA-M
XLogP-4.07
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 ≤ 5-4.07
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;(1Z,11Z,19Z,29Z)-15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-2,11,20,29-tetraza-37,38,39,40-tetrazanidanonacyclo[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),14,16,19,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper;sodium;(1Z,11Z,19Z,29Z)-15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-2,11,20,29-tetraza-37,38,39,40-tetrazanidanonacyclo[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),14,16,19,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate?
The IUPAC name of copper;sodium;(1Z,11Z,19Z,29Z)-15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-2,11,20,29-tetraza-37,38,39,40-tetrazanidanonacyclo[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),14,16,19,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate (CID 156599337) is copper;sodium;(1Z,11Z,19Z,29Z)-15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-2,11,20,29-tetraza-37,38,39,40-tetrazanidanonacyclo[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),14,16,19,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate.
What is the SMILES notation for copper;sodium;(1Z,11Z,19Z,29Z)-15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-2,11,20,29-tetraza-37,38,39,40-tetrazanidanonacyclo[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),14,16,19,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate?
The canonical SMILES for copper;sodium;(1Z,11Z,19Z,29Z)-15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-2,11,20,29-tetraza-37,38,39,40-tetrazanidanonacyclo[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),14,16,19,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate is CN(CCO)CCCNS(=O)(=O)c1ccc2c3[n-]c(c2c1)/N=c1\[n-]/c(c2cc(S(=O)(=O)NCCCN(C)CCO)ccc12)=N\c1[n-]c(c2ccc(S(=O)(=O)[O-])cc12)/N=c1\[n-]/c(c2ccc(S(=O)(=O)NCCCN(C)CCO)cc12)=N\3.[Cu+2].[Na+].
What is the InChIKey of copper;sodium;(1Z,11Z,19Z,29Z)-15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-2,11,20,29-tetraza-37,38,39,40-tetrazanidanonacyclo[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),14,16,19,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate?
The InChIKey is RHRDADYLRDIVRP-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-4,54,55,56,57,58,59,60,61,74,75,76);;/q-4;+2;+1/p-1.
What are the key properties of copper;sodium;(1Z,11Z,19Z,29Z)-15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-2,11,20,29-tetraza-37,38,39,40-tetrazanidanonacyclo[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),14,16,19,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate?
copper;sodium;(1Z,11Z,19Z,29Z)-15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-2,11,20,29-tetraza-37,38,39,40-tetrazanidanonacyclo[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),14,16,19,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate has a molecular weight of 1260.90 g/mol, XLogP of -4.07, 25 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for copper;sodium;(1Z,11Z,19Z,29Z)-15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-2,11,20,29-tetraza-37,38,39,40-tetrazanidanonacyclo[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),14,16,19,21,23,25,27,29,31(36),32,34-octadecaene-6-sulfonate is sourced from PubChem (CID 156599337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).