5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid

C16H14N4O3S — CID 165363379

IUPAC5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid
SMILESNc1ccc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)c(N)c1
InChIInChI=1S/C16H14N4O3S/c17-10-7-8-15(13(18)9-10)20-19-14-5-1-4-12-11(14)3-2-6-16(12)24(21,22)23/h1-9H,17-18H2,(H,21,22,23)/b20-19+
InChIKeyXSHDHXUVYZDTMW-FMQUCBEESA-N
MW342.38 g/mol
LogP3.67
Rot. Bonds3

About 5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid

5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid (PubChem CID 165363379) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid
PubChem CID165363379
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid
SMILESNc1ccc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)c(N)c1
InChIInChI=1S/C16H14N4O3S/c17-10-7-8-15(13(18)9-10)20-19-14-5-1-4-12-11(14)3-2-6-16(12)24(21,22)23/h1-9H,17-18H2,(H,21,22,23)/b20-19+
InChIKeyXSHDHXUVYZDTMW-FMQUCBEESA-N
XLogP3.67
TPSA131.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

5-[(4-amino-3-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 148930754
8-amino-5-[(4-aminonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
CID 148653145
3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid
CID 20764494
5-[(4-amino-2-methylphenyl)diazenyl]-8-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 54234900
3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
CID 158495842
4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 20764501
CID 137242223
CID 137242223
naphthalene-1,5-disulfonic acid;silver
CID 88762000
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
2-[(4-aminonaphthalen-1-yl)diazenyl]-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 172835508
6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136917429
CID 170843215
CID 170843215

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid (CID 165363379) is 5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid is Nc1ccc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)c(N)c1.
What is the InChIKey of 5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is XSHDHXUVYZDTMW-FMQUCBEESA-N. The full InChI is InChI=1S/C16H14N4O3S/c17-10-7-8-15(13(18)9-10)20-19-14-5-1-4-12-11(14)3-2-6-16(12)24(21,22)23/h1-9H,17-18H2,(H,21,22,23)/b20-19+.
What are the key properties of 5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid?
5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 342.38 g/mol, XLogP of 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 165363379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).