copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-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(36),32,34-nonadecaene-6,15-disulfonate

C39H22CuN11Na3O13S5 — CID 131954725

IUPACcopper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-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(36),32,34-nonadecaene-6,15-disulfonate
SMILESCc1c(N)cc(NS(=O)(=O)c2ccc3c4nc5nc(nc6[n-]c(nc7nc(nc([n-]4)c3c2)-c2ccc(S(N)(=O)=O)cc2-7)c2ccc(S(=O)(=O)[O-])cc62)-c2ccc(S(=O)(=O)[O-])cc2-5)cc1S(=O)(=O)[O-].[Cu+2].[Na+].[Na+].[Na+]
InChIInChI=1S/C39H25N11O13S5.Cu.3Na/c1-16-30(40)10-17(11-31(16)68(61,62)63)50-65(53,54)19-3-7-23-27(13-19)37-44-32-22-6-2-18(64(41,51)52)12-26(22)36(42-32)43-34-24-8-4-20(66(55,56)57)14-28(24)39(47-34)49-35-25-9-5-21(67(58,59)60)15-29(25)38(48-35)46-33(23)45-37;;;;/h2-15,50H,40H2,1H3,(H5-2,41,42,43,44,45,46,47,48,49,51,52,55,56,57,58,59,60,61,62,63);;;;/q-2;+2;3*+1/p-3
InChIKeyDBXLTGXGMWCKMX-UHFFFAOYSA-K
MW1145.52 g/mol
LogP-6.81
Rot. Bonds7

About copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-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(36),32,34-nonadecaene-6,15-disulfonate

copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-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(36),32,34-nonadecaene-6,15-disulfonate (PubChem CID 131954725) has the molecular formula C39H22CuN11Na3O13S5 and a molecular weight of 1145.52 g/mol. Its IUPAC name is copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-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(36),32,34-nonadecaene-6,15-disulfonate.

Molecular Properties

Compound Namecopper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-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(36),32,34-nonadecaene-6,15-disulfonate
PubChem CID131954725
Molecular FormulaC39H22CuN11Na3O13S5
Molecular Weight1145.52 g/mol
Exact Mass1143.90
IUPAC Namecopper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-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(36),32,34-nonadecaene-6,15-disulfonate
SMILESCc1c(N)cc(NS(=O)(=O)c2ccc3c4nc5nc(nc6[n-]c(nc7nc(nc([n-]4)c3c2)-c2ccc(S(N)(=O)=O)cc2-7)c2ccc(S(=O)(=O)[O-])cc62)-c2ccc(S(=O)(=O)[O-])cc2-5)cc1S(=O)(=O)[O-].[Cu+2].[Na+].[Na+].[Na+]
InChIInChI=1S/C39H25N11O13S5.Cu.3Na/c1-16-30(40)10-17(11-31(16)68(61,62)63)50-65(53,54)19-3-7-23-27(13-19)37-44-32-22-6-2-18(64(41,51)52)12-26(22)36(42-32)43-34-24-8-4-20(66(55,56)57)14-28(24)39(47-34)49-35-25-9-5-21(67(58,59)60)15-29(25)38(48-35)46-33(23)45-37;;;;/h2-15,50H,40H2,1H3,(H5-2,41,42,43,44,45,46,47,48,49,51,52,55,56,57,58,59,60,61,62,63);;;;/q-2;+2;3*+1/p-3
InChIKeyDBXLTGXGMWCKMX-UHFFFAOYSA-K
XLogP-6.81
TPSA409.49 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.52
LogP ≤ 5-6.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-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(36),32,34-nonadecaene-6,15-disulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-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(36),32,34-nonadecaene-6,15-disulfonate?
The IUPAC name of copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-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(36),32,34-nonadecaene-6,15-disulfonate (CID 131954725) is copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-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(36),32,34-nonadecaene-6,15-disulfonate.
What is the SMILES notation for copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-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(36),32,34-nonadecaene-6,15-disulfonate?
The canonical SMILES for copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-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(36),32,34-nonadecaene-6,15-disulfonate is Cc1c(N)cc(NS(=O)(=O)c2ccc3c4nc5nc(nc6[n-]c(nc7nc(nc([n-]4)c3c2)-c2ccc(S(N)(=O)=O)cc2-7)c2ccc(S(=O)(=O)[O-])cc62)-c2ccc(S(=O)(=O)[O-])cc2-5)cc1S(=O)(=O)[O-].[Cu+2].[Na+].[Na+].[Na+].
What is the InChIKey of copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-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(36),32,34-nonadecaene-6,15-disulfonate?
The InChIKey is DBXLTGXGMWCKMX-UHFFFAOYSA-K. The full InChI is InChI=1S/C39H25N11O13S5.Cu.3Na/c1-16-30(40)10-17(11-31(16)68(61,62)63)50-65(53,54)19-3-7-23-27(13-19)37-44-32-22-6-2-18(64(41,51)52)12-26(22)36(42-32)43-34-24-8-4-20(66(55,56)57)14-28(24)39(47-34)49-35-25-9-5-21(67(58,59)60)15-29(25)38(48-35)46-33(23)45-37;;;;/h2-15,50H,40H2,1H3,(H5-2,41,42,43,44,45,46,47,48,49,51,52,55,56,57,58,59,60,61,62,63);;;;/q-2;+2;3*+1/p-3.
What are the key properties of copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-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(36),32,34-nonadecaene-6,15-disulfonate?
copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-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(36),32,34-nonadecaene-6,15-disulfonate has a molecular weight of 1145.52 g/mol, XLogP of -6.81, 7 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-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(36),32,34-nonadecaene-6,15-disulfonate is sourced from PubChem (CID 131954725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).