trisodium;3-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]anilino]-hydroxymethylidene]amino]-N-[5-[(3-carboxy-4-oxido-5-sulfophenyl)diazenyl]-2-methoxy-4-methylphenyl]benzenecarboximidate

C36H26N7Na3O12S — CID 170845563

IUPACtrisodium;3-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]anilino]-hydroxymethylidene]amino]-N-[5-[(3-carboxy-4-oxido-5-sulfophenyl)diazenyl]-2-methoxy-4-methylphenyl]benzenecarboximidate
SMILESCOc1cc(C)c(/N=N/c2cc(C(=O)O)c([O-])c(S(=O)(=O)O)c2)cc1/N=C(\[O-])c1cccc(/N=C(\O)Nc2ccc(/N=N/c3ccc([O-])c(C(=O)O)c3)cc2)c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C36H29N7O12S.3Na/c1-18-12-30(55-2)28(17-27(18)43-42-24-15-26(35(49)50)32(45)31(16-24)56(52,53)54)39-33(46)19-4-3-5-22(13-19)38-36(51)37-20-6-8-21(9-7-20)40-41-23-10-11-29(44)25(14-23)34(47)48;;;/h3-17,44-45H,1-2H3,(H,39,46)(H,47,48)(H,49,50)(H2,37,38,51)(H,52,53,54);;;/q;3*+1/p-3/b41-40+,43-42+;;;
InChIKeyYEGMNCOUPJGPPN-TZAQNRRHSA-K
MW849.68 g/mol
LogP-3.27
Rot. Bonds12

About trisodium;3-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]anilino]-hydroxymethylidene]amino]-N-[5-[(3-carboxy-4-oxido-5-sulfophenyl)diazenyl]-2-methoxy-4-methylphenyl]benzenecarboximidate

trisodium;3-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]anilino]-hydroxymethylidene]amino]-N-[5-[(3-carboxy-4-oxido-5-sulfophenyl)diazenyl]-2-methoxy-4-methylphenyl]benzenecarboximidate (PubChem CID 170845563) has the molecular formula C36H26N7Na3O12S and a molecular weight of 849.68 g/mol. Its IUPAC name is trisodium;3-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]anilino]-hydroxymethylidene]amino]-N-[5-[(3-carboxy-4-oxido-5-sulfophenyl)diazenyl]-2-methoxy-4-methylphenyl]benzenecarboximidate.

Molecular Properties

Compound Nametrisodium;3-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]anilino]-hydroxymethylidene]amino]-N-[5-[(3-carboxy-4-oxido-5-sulfophenyl)diazenyl]-2-methoxy-4-methylphenyl]benzenecarboximidate
PubChem CID170845563
Molecular FormulaC36H26N7Na3O12S
Molecular Weight849.68 g/mol
Exact Mass849.11
IUPAC Nametrisodium;3-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]anilino]-hydroxymethylidene]amino]-N-[5-[(3-carboxy-4-oxido-5-sulfophenyl)diazenyl]-2-methoxy-4-methylphenyl]benzenecarboximidate
SMILESCOc1cc(C)c(/N=N/c2cc(C(=O)O)c([O-])c(S(=O)(=O)O)c2)cc1/N=C(\[O-])c1cccc(/N=C(\O)Nc2ccc(/N=N/c3ccc([O-])c(C(=O)O)c3)cc2)c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C36H29N7O12S.3Na/c1-18-12-30(55-2)28(17-27(18)43-42-24-15-26(35(49)50)32(45)31(16-24)56(52,53)54)39-33(46)19-4-3-5-22(13-19)38-36(51)37-20-6-8-21(9-7-20)40-41-23-10-11-29(44)25(14-23)34(47)48;;;/h3-17,44-45H,1-2H3,(H,39,46)(H,47,48)(H,49,50)(H2,37,38,51)(H,52,53,54);;;/q;3*+1/p-3/b41-40+,43-42+;;;
InChIKeyYEGMNCOUPJGPPN-TZAQNRRHSA-K
XLogP-3.27
TPSA313.80 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.68
LogP ≤ 5-3.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[(3-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid
CID 3020222
4-hydroxy-5-[[5-[[hydroxy-[[5-hydroxy-7-sulfo-6-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]amino]methylidene]amino]-4-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 170845490
tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)
CID 157284696
4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89359765
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 145189854
3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586510
sodium 2-[[1-[4-[(E)-2-[4-[[N-[4-[(E)-2-[4-[4-[(2-carboxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-C-hydroxycarbonimidoyl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 171376952
disodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate
CID 135409868
trisodium;7-[[7-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate
CID 136694690
2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid
CID 136736042
7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 71440542
4-[[4-[3-[[4-[2-[4-[3-[[4-[(4-carboxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]pentan-3-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]pentan-3-yl]-5-methoxy-2-methylphenyl]diazenyl]benzoic acid
CID 90273733

Frequently Asked Questions

What is the IUPAC name of trisodium;3-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]anilino]-hydroxymethylidene]amino]-N-[5-[(3-carboxy-4-oxido-5-sulfophenyl)diazenyl]-2-methoxy-4-methylphenyl]benzenecarboximidate?
The IUPAC name of trisodium;3-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]anilino]-hydroxymethylidene]amino]-N-[5-[(3-carboxy-4-oxido-5-sulfophenyl)diazenyl]-2-methoxy-4-methylphenyl]benzenecarboximidate (CID 170845563) is trisodium;3-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]anilino]-hydroxymethylidene]amino]-N-[5-[(3-carboxy-4-oxido-5-sulfophenyl)diazenyl]-2-methoxy-4-methylphenyl]benzenecarboximidate.
What is the SMILES notation for trisodium;3-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]anilino]-hydroxymethylidene]amino]-N-[5-[(3-carboxy-4-oxido-5-sulfophenyl)diazenyl]-2-methoxy-4-methylphenyl]benzenecarboximidate?
The canonical SMILES for trisodium;3-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]anilino]-hydroxymethylidene]amino]-N-[5-[(3-carboxy-4-oxido-5-sulfophenyl)diazenyl]-2-methoxy-4-methylphenyl]benzenecarboximidate is COc1cc(C)c(/N=N/c2cc(C(=O)O)c([O-])c(S(=O)(=O)O)c2)cc1/N=C(\[O-])c1cccc(/N=C(\O)Nc2ccc(/N=N/c3ccc([O-])c(C(=O)O)c3)cc2)c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;3-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]anilino]-hydroxymethylidene]amino]-N-[5-[(3-carboxy-4-oxido-5-sulfophenyl)diazenyl]-2-methoxy-4-methylphenyl]benzenecarboximidate?
The InChIKey is YEGMNCOUPJGPPN-TZAQNRRHSA-K. The full InChI is InChI=1S/C36H29N7O12S.3Na/c1-18-12-30(55-2)28(17-27(18)43-42-24-15-26(35(49)50)32(45)31(16-24)56(52,53)54)39-33(46)19-4-3-5-22(13-19)38-36(51)37-20-6-8-21(9-7-20)40-41-23-10-11-29(44)25(14-23)34(47)48;;;/h3-17,44-45H,1-2H3,(H,39,46)(H,47,48)(H,49,50)(H2,37,38,51)(H,52,53,54);;;/q;3*+1/p-3/b41-40+,43-42+;;;.
What are the key properties of trisodium;3-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]anilino]-hydroxymethylidene]amino]-N-[5-[(3-carboxy-4-oxido-5-sulfophenyl)diazenyl]-2-methoxy-4-methylphenyl]benzenecarboximidate?
trisodium;3-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]anilino]-hydroxymethylidene]amino]-N-[5-[(3-carboxy-4-oxido-5-sulfophenyl)diazenyl]-2-methoxy-4-methylphenyl]benzenecarboximidate has a molecular weight of 849.68 g/mol, XLogP of -3.27, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]anilino]-hydroxymethylidene]amino]-N-[5-[(3-carboxy-4-oxido-5-sulfophenyl)diazenyl]-2-methoxy-4-methylphenyl]benzenecarboximidate is sourced from PubChem (CID 170845563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).