disodium;4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,6-disulfonate

C18H14N2Na2O7S2 — CID 19579

IUPACdisodium;4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,6-disulfonate
SMILESCc1ccc(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3ccc(S(=O)(=O)[O-])cc23)c(C)c1.[Na+].[Na+]
InChIInChI=1S/C18H16N2O7S2.2Na/c1-10-3-6-15(11(2)7-10)19-20-17-14-9-13(28(22,23)24)5-4-12(14)8-16(18(17)21)29(25,26)27;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-19+;;
InChIKeyDKUHOIWLFSTHJN-LLIZZRELSA-L
MW480.43 g/mol
LogP-2.61
Rot. Bonds4

About disodium;4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,6-disulfonate

disodium;4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,6-disulfonate (PubChem CID 19579) has the molecular formula C18H14N2Na2O7S2 and a molecular weight of 480.43 g/mol. Its IUPAC name is disodium;4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,6-disulfonate.

Molecular Properties

Compound Namedisodium;4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,6-disulfonate
PubChem CID19579
Molecular FormulaC18H14N2Na2O7S2
Molecular Weight480.43 g/mol
Exact Mass480.00
IUPAC Namedisodium;4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,6-disulfonate
SMILESCc1ccc(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3ccc(S(=O)(=O)[O-])cc23)c(C)c1.[Na+].[Na+]
InChIInChI=1S/C18H16N2O7S2.2Na/c1-10-3-6-15(11(2)7-10)19-20-17-14-9-13(28(22,23)24)5-4-12(14)8-16(18(17)21)29(25,26)27;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-19+;;
InChIKeyDKUHOIWLFSTHJN-LLIZZRELSA-L
XLogP-2.61
TPSA159.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 5-2.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

C.I. Direct Blue 14
CID 6296
Amaranth
CID 13506
C.I. Acid Orange 10
CID 16015
FD&C yellow 6
CID 17730
C.I. Acid Orange 7
CID 135442941
C.I. Acid Red 114
CID 22960
Azorubine
CID 19118
Tetrasodium;5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 137122314
Thorin
CID 77269
Azo fuchsine
CID 19116
C.I. Acid Red 18, trisodium salt
CID 17466
FD&C Red 4
CID 62542

Frequently Asked Questions

What is the IUPAC name of disodium;4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,6-disulfonate?
The IUPAC name of disodium;4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,6-disulfonate (CID 19579) is disodium;4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,6-disulfonate.
What is the SMILES notation for disodium;4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,6-disulfonate?
The canonical SMILES for disodium;4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,6-disulfonate is Cc1ccc(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3ccc(S(=O)(=O)[O-])cc23)c(C)c1.[Na+].[Na+].
What is the InChIKey of disodium;4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,6-disulfonate?
The InChIKey is DKUHOIWLFSTHJN-LLIZZRELSA-L. The full InChI is InChI=1S/C18H16N2O7S2.2Na/c1-10-3-6-15(11(2)7-10)19-20-17-14-9-13(28(22,23)24)5-4-12(14)8-16(18(17)21)29(25,26)27;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-19+;;.
What are the key properties of disodium;4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,6-disulfonate?
disodium;4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,6-disulfonate has a molecular weight of 480.43 g/mol, XLogP of -2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,6-disulfonate is sourced from PubChem (CID 19579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).