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

C28H24N6Na2O6S — CID 135499571

IUPACdisodium;2,4-diamino-3-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-methylbenzenesulfonate
SMILESCc1cc(-c2ccc(/N=N/c3c(N)c(C)cc(S(=O)(=O)[O-])c3N)c(C)c2)ccc1/N=N/c1ccc([O-])c(C(=O)O)c1.[Na+].[Na+]
InChIInChI=1S/C28H26N6O6S.2Na/c1-14-10-17(4-7-21(14)32-31-19-6-9-23(35)20(13-19)28(36)37)18-5-8-22(15(2)11-18)33-34-27-25(29)16(3)12-24(26(27)30)41(38,39)40;;/h4-13,35H,29-30H2,1-3H3,(H,36,37)(H,38,39,40);;/q;2*+1/p-2/b32-31+,34-33+;;
InChIKeyVHGDEGWDHMWQLR-DUCFOALUSA-L
MW618.58 g/mol
LogP-0.04
Rot. Bonds7

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

disodium;2,4-diamino-3-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-methylbenzenesulfonate (PubChem CID 135499571) has the molecular formula C28H24N6Na2O6S and a molecular weight of 618.58 g/mol. Its IUPAC name is disodium;2,4-diamino-3-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-methylbenzenesulfonate.

Molecular Properties

Compound Namedisodium;2,4-diamino-3-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-methylbenzenesulfonate
PubChem CID135499571
Molecular FormulaC28H24N6Na2O6S
Molecular Weight618.58 g/mol
Exact Mass618.13
IUPAC Namedisodium;2,4-diamino-3-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-methylbenzenesulfonate
SMILESCc1cc(-c2ccc(/N=N/c3c(N)c(C)cc(S(=O)(=O)[O-])c3N)c(C)c2)ccc1/N=N/c1ccc([O-])c(C(=O)O)c1.[Na+].[Na+]
InChIInChI=1S/C28H26N6O6S.2Na/c1-14-10-17(4-7-21(14)32-31-19-6-9-23(35)20(13-19)28(36)37)18-5-8-22(15(2)11-18)33-34-27-25(29)16(3)12-24(26(27)30)41(38,39)40;;/h4-13,35H,29-30H2,1-3H3,(H,36,37)(H,38,39,40);;/q;2*+1/p-2/b32-31+,34-33+;;
InChIKeyVHGDEGWDHMWQLR-DUCFOALUSA-L
XLogP-0.04
TPSA219.04 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.58
LogP ≤ 5-0.04
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-5-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]benzenesulfonate
CID 135666459
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
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
CID 170844942
CID 170844942
trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate
CID 136735980
sodium 5-[[4-[4-[[2,4-diamino-3-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135534319
tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)
CID 157284696
4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid
CID 3019547
(3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 6335858
disodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate
CID 135409868
disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate
CID 165362993
disodium;3-amino-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 17063

Frequently Asked Questions

What is the IUPAC name of disodium;2,4-diamino-3-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-methylbenzenesulfonate?
The IUPAC name of disodium;2,4-diamino-3-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-methylbenzenesulfonate (CID 135499571) is disodium;2,4-diamino-3-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-methylbenzenesulfonate.
What is the SMILES notation for disodium;2,4-diamino-3-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-methylbenzenesulfonate?
The canonical SMILES for disodium;2,4-diamino-3-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-methylbenzenesulfonate is Cc1cc(-c2ccc(/N=N/c3c(N)c(C)cc(S(=O)(=O)[O-])c3N)c(C)c2)ccc1/N=N/c1ccc([O-])c(C(=O)O)c1.[Na+].[Na+].
What is the InChIKey of disodium;2,4-diamino-3-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-methylbenzenesulfonate?
The InChIKey is VHGDEGWDHMWQLR-DUCFOALUSA-L. The full InChI is InChI=1S/C28H26N6O6S.2Na/c1-14-10-17(4-7-21(14)32-31-19-6-9-23(35)20(13-19)28(36)37)18-5-8-22(15(2)11-18)33-34-27-25(29)16(3)12-24(26(27)30)41(38,39)40;;/h4-13,35H,29-30H2,1-3H3,(H,36,37)(H,38,39,40);;/q;2*+1/p-2/b32-31+,34-33+;;.
What are the key properties of disodium;2,4-diamino-3-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-methylbenzenesulfonate?
disodium;2,4-diamino-3-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-methylbenzenesulfonate has a molecular weight of 618.58 g/mol, XLogP of -0.04, 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-3-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-methylbenzenesulfonate is sourced from PubChem (CID 135499571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).