7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid

C17H15N3O9S3 — CID 14618435

IUPAC7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
SMILESCc1cc(N)ccc1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIInChI=1S/C17H15N3O9S3/c1-9-4-11(18)2-3-14(9)19-20-15-8-13-10(6-17(15)32(27,28)29)5-12(30(21,22)23)7-16(13)31(24,25)26/h2-8H,18H2,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29)/b20-19+
InChIKeySSIRUEVZMMICBV-FMQUCBEESA-N
MW501.52 g/mol
LogP2.89
Rot. Bonds5

About 7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid

7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid (PubChem CID 14618435) has the molecular formula C17H15N3O9S3 and a molecular weight of 501.52 g/mol. Its IUPAC name is 7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
PubChem CID14618435
Molecular FormulaC17H15N3O9S3
Molecular Weight501.52 g/mol
Exact Mass501.00
IUPAC Name7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
SMILESCc1cc(N)ccc1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIInChI=1S/C17H15N3O9S3/c1-9-4-11(18)2-3-14(9)19-20-15-8-13-10(6-17(15)32(27,28)29)5-12(30(21,22)23)7-16(13)31(24,25)26/h2-8H,18H2,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29)/b20-19+
InChIKeySSIRUEVZMMICBV-FMQUCBEESA-N
XLogP2.89
TPSA213.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid
CID 154220394
sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 54609884
7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89321172
7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
CID 76962518
7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89047064
5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane
CID 144788097
CID 170845603
CID 170845603
5-[(4-amino-2-methylphenyl)diazenyl]-8-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 54234900
4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 20764501
7-amino-4-methylnaphthalene-2-sulfonic acid;ethane
CID 144520469
7-diazenylnaphthalene-1,3,6-trisulfonic acid
CID 142234903
7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 137082020

Frequently Asked Questions

What is the IUPAC name of 7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid?
The IUPAC name of 7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid (CID 14618435) is 7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid.
What is the SMILES notation for 7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid?
The canonical SMILES for 7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid is Cc1cc(N)ccc1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O.
What is the InChIKey of 7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid?
The InChIKey is SSIRUEVZMMICBV-FMQUCBEESA-N. The full InChI is InChI=1S/C17H15N3O9S3/c1-9-4-11(18)2-3-14(9)19-20-15-8-13-10(6-17(15)32(27,28)29)5-12(30(21,22)23)7-16(13)31(24,25)26/h2-8H,18H2,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29)/b20-19+.
What are the key properties of 7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid?
7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid has a molecular weight of 501.52 g/mol, XLogP of 2.89, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 14618435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).