disodium;2,4-diamino-5-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]benzenesulfonate

C27H22N6Na2O6S — CID 135666459

IUPACdisodium;2,4-diamino-5-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]benzenesulfonate
SMILESCc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)[O-])c(N)cc3N)c(C)c2)ccc1/N=N/c1ccc([O-])c(C(=O)O)c1.[Na+].[Na+]
InChIInChI=1S/C27H24N6O6S.2Na/c1-14-9-16(3-6-22(14)31-30-18-5-8-25(34)19(11-18)27(35)36)17-4-7-23(15(2)10-17)32-33-24-13-26(40(37,38)39)21(29)12-20(24)28;;/h3-13,34H,28-29H2,1-2H3,(H,35,36)(H,37,38,39);;/q;2*+1/p-2/b31-30+,33-32+;;
InChIKeyQPZWGYNLLYWYRP-MYYXEQMMSA-L
MW604.56 g/mol
LogP-0.35
Rot. Bonds7

About disodium;2,4-diamino-5-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]benzenesulfonate

disodium;2,4-diamino-5-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]benzenesulfonate (PubChem CID 135666459) has the molecular formula C27H22N6Na2O6S and a molecular weight of 604.56 g/mol. Its IUPAC name is disodium;2,4-diamino-5-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;2,4-diamino-5-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]benzenesulfonate
PubChem CID135666459
Molecular FormulaC27H22N6Na2O6S
Molecular Weight604.56 g/mol
Exact Mass604.11
IUPAC Namedisodium;2,4-diamino-5-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]benzenesulfonate
SMILESCc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)[O-])c(N)cc3N)c(C)c2)ccc1/N=N/c1ccc([O-])c(C(=O)O)c1.[Na+].[Na+]
InChIInChI=1S/C27H24N6O6S.2Na/c1-14-9-16(3-6-22(14)31-30-18-5-8-25(34)19(11-18)27(35)36)17-4-7-23(15(2)10-17)32-33-24-13-26(40(37,38)39)21(29)12-20(24)28;;/h3-13,34H,28-29H2,1-2H3,(H,35,36)(H,37,38,39);;/q;2*+1/p-2/b31-30+,33-32+;;
InChIKeyQPZWGYNLLYWYRP-MYYXEQMMSA-L
XLogP-0.35
TPSA219.04 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.56
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;2,4-diamino-3-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-methylbenzenesulfonate
CID 135499571
CID 170844942
CID 170844942
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
trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate
CID 136735980
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462
tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)
CID 157284696
disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate
CID 165362993
disodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate
CID 135409868
sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135534396
2-amino-5-(4-amino-3-methylphenyl)benzoic acid
CID 143962907
disodium;5-[(4-hydroxy-2-methylphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxy-2-methylphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 135570583
5-[[4-[4-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid
CID 136830313

Frequently Asked Questions

What is the IUPAC name of disodium;2,4-diamino-5-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]benzenesulfonate?
The IUPAC name of disodium;2,4-diamino-5-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]benzenesulfonate (CID 135666459) is disodium;2,4-diamino-5-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for disodium;2,4-diamino-5-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]benzenesulfonate?
The canonical SMILES for disodium;2,4-diamino-5-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]benzenesulfonate is Cc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)[O-])c(N)cc3N)c(C)c2)ccc1/N=N/c1ccc([O-])c(C(=O)O)c1.[Na+].[Na+].
What is the InChIKey of disodium;2,4-diamino-5-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]benzenesulfonate?
The InChIKey is QPZWGYNLLYWYRP-MYYXEQMMSA-L. The full InChI is InChI=1S/C27H24N6O6S.2Na/c1-14-9-16(3-6-22(14)31-30-18-5-8-25(34)19(11-18)27(35)36)17-4-7-23(15(2)10-17)32-33-24-13-26(40(37,38)39)21(29)12-20(24)28;;/h3-13,34H,28-29H2,1-2H3,(H,35,36)(H,37,38,39);;/q;2*+1/p-2/b31-30+,33-32+;;.
What are the key properties of disodium;2,4-diamino-5-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]benzenesulfonate?
disodium;2,4-diamino-5-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]benzenesulfonate has a molecular weight of 604.56 g/mol, XLogP of -0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,4-diamino-5-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 135666459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).