1,2-bis(2-methylphenyl)guanidine;copper(1+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-sulfonic acid;hydron

C47H34CuN11O3S — CID 129010904

IUPAC1,2-bis(2-methylphenyl)guanidine;copper(1+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-sulfonic acid;hydron
SMILESCc1ccccc1/N=C(\N)Nc1ccccc1C.O=S(=O)(O)c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.[Cu+].[H+]
InChIInChI=1S/C32H16N8O3S.C15H17N3.Cu/c41-44(42,43)16-13-14-23-24(15-16)32-39-30-22-12-6-5-11-21(22)28(37-30)35-26-18-8-2-1-7-17(18)25(33-26)34-27-19-9-3-4-10-20(19)29(36-27)38-31(23)40-32;1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;/h1-15H,(H-2,33,34,35,36,37,38,39,40,41,42,43);3-10H,1-2H3,(H3,16,17,18);/q-2;;+1/p+1
InChIKeyLRYNDFNAMBXGIU-UHFFFAOYSA-O
MW896.48 g/mol
LogP8.85
Rot. Bonds3

About 1,2-bis(2-methylphenyl)guanidine;copper(1+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-sulfonic acid;hydron

1,2-bis(2-methylphenyl)guanidine;copper(1+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-sulfonic acid;hydron (PubChem CID 129010904) has the molecular formula C47H34CuN11O3S and a molecular weight of 896.48 g/mol. Its IUPAC name is 1,2-bis(2-methylphenyl)guanidine;copper(1+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-sulfonic acid;hydron.

Molecular Properties

Compound Name1,2-bis(2-methylphenyl)guanidine;copper(1+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-sulfonic acid;hydron
PubChem CID129010904
Molecular FormulaC47H34CuN11O3S
Molecular Weight896.48 g/mol
Exact Mass895.19
IUPAC Name1,2-bis(2-methylphenyl)guanidine;copper(1+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-sulfonic acid;hydron
SMILESCc1ccccc1/N=C(\N)Nc1ccccc1C.O=S(=O)(O)c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.[Cu+].[H+]
InChIInChI=1S/C32H16N8O3S.C15H17N3.Cu/c41-44(42,43)16-13-14-23-24(15-16)32-39-30-22-12-6-5-11-21(22)28(37-30)35-26-18-8-2-1-7-17(18)25(33-26)34-27-19-9-3-4-10-20(19)29(36-27)38-31(23)40-32;1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;/h1-15H,(H-2,33,34,35,36,37,38,39,40,41,42,43);3-10H,1-2H3,(H3,16,17,18);/q-2;;+1/p+1
InChIKeyLRYNDFNAMBXGIU-UHFFFAOYSA-O
XLogP8.85
TPSA210.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.48
LogP ≤ 58.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,2-bis(2-methylphenyl)guanidine;copper(1+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-sulfonic acid;hydron with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2-methylphenyl)guanidine;copper(1+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-sulfonic acid;hydron?
The IUPAC name of 1,2-bis(2-methylphenyl)guanidine;copper(1+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-sulfonic acid;hydron (CID 129010904) is 1,2-bis(2-methylphenyl)guanidine;copper(1+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-sulfonic acid;hydron.
What is the SMILES notation for 1,2-bis(2-methylphenyl)guanidine;copper(1+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-sulfonic acid;hydron?
The canonical SMILES for 1,2-bis(2-methylphenyl)guanidine;copper(1+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-sulfonic acid;hydron is Cc1ccccc1/N=C(\N)Nc1ccccc1C.O=S(=O)(O)c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.[Cu+].[H+].
What is the InChIKey of 1,2-bis(2-methylphenyl)guanidine;copper(1+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-sulfonic acid;hydron?
The InChIKey is LRYNDFNAMBXGIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H16N8O3S.C15H17N3.Cu/c41-44(42,43)16-13-14-23-24(15-16)32-39-30-22-12-6-5-11-21(22)28(37-30)35-26-18-8-2-1-7-17(18)25(33-26)34-27-19-9-3-4-10-20(19)29(36-27)38-31(23)40-32;1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;/h1-15H,(H-2,33,34,35,36,37,38,39,40,41,42,43);3-10H,1-2H3,(H3,16,17,18);/q-2;;+1/p+1.
What are the key properties of 1,2-bis(2-methylphenyl)guanidine;copper(1+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-sulfonic acid;hydron?
1,2-bis(2-methylphenyl)guanidine;copper(1+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-sulfonic acid;hydron has a molecular weight of 896.48 g/mol, XLogP of 8.85, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2-methylphenyl)guanidine;copper(1+);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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-sulfonic acid;hydron is sourced from PubChem (CID 129010904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).