dicopper;4-amino-3-methyl-6-[[4-[4-[methyl-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxidopyrazol-1-ium-4-ylidene]amino]amino]-3-oxidophenyl]-2-oxidophenyl]diazenyl]-5-oxidonaphthalene-1-sulfonate

C35H27Cu2N7O7S — CID 172958935

IUPACdicopper;4-amino-3-methyl-6-[[4-[4-[methyl-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxidopyrazol-1-ium-4-ylidene]amino]amino]-3-oxidophenyl]-2-oxidophenyl]diazenyl]-5-oxidonaphthalene-1-sulfonate
SMILESCC1=N[N+](c2ccc(C)cc2)=C([O-])/C1=N/N(C)c1ccc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(C)c(N)c4c3[O-])c([O-])c2)cc1[O-].[Cu+2].[Cu+2]
InChIInChI=1S/C35H31N7O7S.2Cu/c1-18-5-9-23(10-6-18)42-35(46)33(20(3)39-42)40-41(4)27-14-8-22(17-29(27)44)21-7-12-25(28(43)16-21)37-38-26-13-11-24-30(50(47,48)49)15-19(2)32(36)31(24)34(26)45;;/h5-17H,1-4H3,(H6,36,37,38,39,40,43,44,45,46,47,48,49);;/q;2*+2/p-4
InChIKeyRRBFXACSLZIUJN-UHFFFAOYSA-J
MW816.80 g/mol
LogP3.53
Rot. Bonds7

About dicopper;4-amino-3-methyl-6-[[4-[4-[methyl-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxidopyrazol-1-ium-4-ylidene]amino]amino]-3-oxidophenyl]-2-oxidophenyl]diazenyl]-5-oxidonaphthalene-1-sulfonate

dicopper;4-amino-3-methyl-6-[[4-[4-[methyl-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxidopyrazol-1-ium-4-ylidene]amino]amino]-3-oxidophenyl]-2-oxidophenyl]diazenyl]-5-oxidonaphthalene-1-sulfonate (PubChem CID 172958935) has the molecular formula C35H27Cu2N7O7S and a molecular weight of 816.80 g/mol. Its IUPAC name is dicopper;4-amino-3-methyl-6-[[4-[4-[methyl-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxidopyrazol-1-ium-4-ylidene]amino]amino]-3-oxidophenyl]-2-oxidophenyl]diazenyl]-5-oxidonaphthalene-1-sulfonate.

Molecular Properties

Compound Namedicopper;4-amino-3-methyl-6-[[4-[4-[methyl-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxidopyrazol-1-ium-4-ylidene]amino]amino]-3-oxidophenyl]-2-oxidophenyl]diazenyl]-5-oxidonaphthalene-1-sulfonate
PubChem CID172958935
Molecular FormulaC35H27Cu2N7O7S
Molecular Weight816.80 g/mol
Exact Mass815.03
IUPAC Namedicopper;4-amino-3-methyl-6-[[4-[4-[methyl-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxidopyrazol-1-ium-4-ylidene]amino]amino]-3-oxidophenyl]-2-oxidophenyl]diazenyl]-5-oxidonaphthalene-1-sulfonate
SMILESCC1=N[N+](c2ccc(C)cc2)=C([O-])/C1=N/N(C)c1ccc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(C)c(N)c4c3[O-])c([O-])c2)cc1[O-].[Cu+2].[Cu+2]
InChIInChI=1S/C35H31N7O7S.2Cu/c1-18-5-9-23(10-6-18)42-35(46)33(20(3)39-42)40-41(4)27-14-8-22(17-29(27)44)21-7-12-25(28(43)16-21)37-38-26-13-11-24-30(50(47,48)49)15-19(2)32(36)31(24)34(26)45;;/h5-17H,1-4H3,(H6,36,37,38,39,40,43,44,45,46,47,48,49);;/q;2*+2/p-4
InChIKeyRRBFXACSLZIUJN-UHFFFAOYSA-J
XLogP3.53
TPSA231.15 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.80
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dicopper;4-amino-3-methyl-6-[[4-[4-[methyl-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxidopyrazol-1-ium-4-ylidene]amino]amino]-3-oxidophenyl]-2-oxidophenyl]diazenyl]-5-oxidonaphthalene-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dicopper;4-amino-3-methyl-6-[[4-[4-[methyl-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxidopyrazol-1-ium-4-ylidene]amino]amino]-3-oxidophenyl]-2-oxidophenyl]diazenyl]-5-oxidonaphthalene-1-sulfonate?
The IUPAC name of dicopper;4-amino-3-methyl-6-[[4-[4-[methyl-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxidopyrazol-1-ium-4-ylidene]amino]amino]-3-oxidophenyl]-2-oxidophenyl]diazenyl]-5-oxidonaphthalene-1-sulfonate (CID 172958935) is dicopper;4-amino-3-methyl-6-[[4-[4-[methyl-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxidopyrazol-1-ium-4-ylidene]amino]amino]-3-oxidophenyl]-2-oxidophenyl]diazenyl]-5-oxidonaphthalene-1-sulfonate.
What is the SMILES notation for dicopper;4-amino-3-methyl-6-[[4-[4-[methyl-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxidopyrazol-1-ium-4-ylidene]amino]amino]-3-oxidophenyl]-2-oxidophenyl]diazenyl]-5-oxidonaphthalene-1-sulfonate?
The canonical SMILES for dicopper;4-amino-3-methyl-6-[[4-[4-[methyl-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxidopyrazol-1-ium-4-ylidene]amino]amino]-3-oxidophenyl]-2-oxidophenyl]diazenyl]-5-oxidonaphthalene-1-sulfonate is CC1=N[N+](c2ccc(C)cc2)=C([O-])/C1=N/N(C)c1ccc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(C)c(N)c4c3[O-])c([O-])c2)cc1[O-].[Cu+2].[Cu+2].
What is the InChIKey of dicopper;4-amino-3-methyl-6-[[4-[4-[methyl-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxidopyrazol-1-ium-4-ylidene]amino]amino]-3-oxidophenyl]-2-oxidophenyl]diazenyl]-5-oxidonaphthalene-1-sulfonate?
The InChIKey is RRBFXACSLZIUJN-UHFFFAOYSA-J. The full InChI is InChI=1S/C35H31N7O7S.2Cu/c1-18-5-9-23(10-6-18)42-35(46)33(20(3)39-42)40-41(4)27-14-8-22(17-29(27)44)21-7-12-25(28(43)16-21)37-38-26-13-11-24-30(50(47,48)49)15-19(2)32(36)31(24)34(26)45;;/h5-17H,1-4H3,(H6,36,37,38,39,40,43,44,45,46,47,48,49);;/q;2*+2/p-4.
What are the key properties of dicopper;4-amino-3-methyl-6-[[4-[4-[methyl-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxidopyrazol-1-ium-4-ylidene]amino]amino]-3-oxidophenyl]-2-oxidophenyl]diazenyl]-5-oxidonaphthalene-1-sulfonate?
dicopper;4-amino-3-methyl-6-[[4-[4-[methyl-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxidopyrazol-1-ium-4-ylidene]amino]amino]-3-oxidophenyl]-2-oxidophenyl]diazenyl]-5-oxidonaphthalene-1-sulfonate has a molecular weight of 816.80 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;4-amino-3-methyl-6-[[4-[4-[methyl-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxidopyrazol-1-ium-4-ylidene]amino]amino]-3-oxidophenyl]-2-oxidophenyl]diazenyl]-5-oxidonaphthalene-1-sulfonate is sourced from PubChem (CID 172958935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).