disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate

C26H17N3Na2O7S2 — CID 135755703

IUPACdisodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1cc2cc(Nc3ccccc3)ccc2c(O)c1/N=N/c1ccc(S(=O)(=O)[O-])c2ccccc12.[Na+].[Na+]
InChIInChI=1S/C26H19N3O7S2.2Na/c30-26-19-11-10-18(27-17-6-2-1-3-7-17)14-16(19)15-24(38(34,35)36)25(26)29-28-22-12-13-23(37(31,32)33)21-9-5-4-8-20(21)22;;/h1-15,27,30H,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/b29-28+;;
InChIKeyJYYIOFINPOMYMS-NTDCDQSISA-L
MW593.55 g/mol
LogP-0.33
Rot. Bonds6

About disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate

disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate (PubChem CID 135755703) has the molecular formula C26H17N3Na2O7S2 and a molecular weight of 593.55 g/mol. Its IUPAC name is disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
PubChem CID135755703
Molecular FormulaC26H17N3Na2O7S2
Molecular Weight593.55 g/mol
Exact Mass593.03
IUPAC Namedisodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1cc2cc(Nc3ccccc3)ccc2c(O)c1/N=N/c1ccc(S(=O)(=O)[O-])c2ccccc12.[Na+].[Na+]
InChIInChI=1S/C26H19N3O7S2.2Na/c30-26-19-11-10-18(27-17-6-2-1-3-7-17)14-16(19)15-24(38(34,35)36)25(26)29-28-22-12-13-23(37(31,32)33)21-9-5-4-8-20(21)22;;/h1-15,27,30H,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/b29-28+;;
InChIKeyJYYIOFINPOMYMS-NTDCDQSISA-L
XLogP-0.33
TPSA171.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.55
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate
CID 17263
4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate
CID 4186805
trisodium;tris(7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate);tris(N-methyl-4-(methyldiazenyl)benzenesulfonamide)
CID 165006394
7-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136703371
3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735
2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid
CID 135697795
tetrasodium;3-[[4-[[4-[(4-amino-3-sulfonatophenyl)diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-7-benzamido-4-hydroxynaphthalene-2-sulfonate
CID 171391234
trisodium;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;bis(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);methane
CID 159153381
disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136882093
sodium 3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135436497
trisodium;7-amino-4-hydroxy-3-[[7-sulfonato-4-[[4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565434
7-anilino-3-[[4-[[2,5-dimethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200907

Frequently Asked Questions

What is the IUPAC name of disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate?
The IUPAC name of disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate (CID 135755703) is disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate is O=S(=O)([O-])c1cc2cc(Nc3ccccc3)ccc2c(O)c1/N=N/c1ccc(S(=O)(=O)[O-])c2ccccc12.[Na+].[Na+].
What is the InChIKey of disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate?
The InChIKey is JYYIOFINPOMYMS-NTDCDQSISA-L. The full InChI is InChI=1S/C26H19N3O7S2.2Na/c30-26-19-11-10-18(27-17-6-2-1-3-7-17)14-16(19)15-24(38(34,35)36)25(26)29-28-22-12-13-23(37(31,32)33)21-9-5-4-8-20(21)22;;/h1-15,27,30H,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/b29-28+;;.
What are the key properties of disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate?
disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate has a molecular weight of 593.55 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 135755703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).