2-[(4-amino-2-ethylphenyl)diazenyl]naphthalene-1-sulfonic acid

C18H17N3O3S — CID 139781247

IUPAC2-[(4-amino-2-ethylphenyl)diazenyl]naphthalene-1-sulfonic acid
SMILESCCc1cc(N)ccc1/N=N/c1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C18H17N3O3S/c1-2-12-11-14(19)8-10-16(12)20-21-17-9-7-13-5-3-4-6-15(13)18(17)25(22,23)24/h3-11H,2,19H2,1H3,(H,22,23,24)/b21-20+
InChIKeyKCGYCQYUCZQQGL-QZQOTICOSA-N
MW355.42 g/mol
LogP4.65
Rot. Bonds4

About 2-[(4-amino-2-ethylphenyl)diazenyl]naphthalene-1-sulfonic acid

2-[(4-amino-2-ethylphenyl)diazenyl]naphthalene-1-sulfonic acid (PubChem CID 139781247) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[(4-amino-2-ethylphenyl)diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-[(4-amino-2-ethylphenyl)diazenyl]naphthalene-1-sulfonic acid
PubChem CID139781247
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[(4-amino-2-ethylphenyl)diazenyl]naphthalene-1-sulfonic acid
SMILESCCc1cc(N)ccc1/N=N/c1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C18H17N3O3S/c1-2-12-11-14(19)8-10-16(12)20-21-17-9-7-13-5-3-4-6-15(13)18(17)25(22,23)24/h3-11H,2,19H2,1H3,(H,22,23,24)/b21-20+
InChIKeyKCGYCQYUCZQQGL-QZQOTICOSA-N
XLogP4.65
TPSA105.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate
CID 102164713
3-(naphthalen-1-yldiazenyl)naphthalene-1,2-disulfonic acid
CID 87303681
3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
CID 136595298
4-amino-3-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135977968
1-amino-4-[[4-[4-[(4-amino-3-sulfonaphthalen-1-yl)diazenyl]-3-propylphenyl]-2-propylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 153382275
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117
azane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid
CID 138400262
2-sulfanylnaphthalene-1-sulfonic acid
CID 23287460
acetic acid;naphthalene-1,2-disulfonic acid
CID 162339249
2-ethenylnaphthalene-1-sulfonic acid
CID 22239218
CID 170845569
CID 170845569
CID 87495207
CID 87495207

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-ethylphenyl)diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 2-[(4-amino-2-ethylphenyl)diazenyl]naphthalene-1-sulfonic acid (CID 139781247) is 2-[(4-amino-2-ethylphenyl)diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 2-[(4-amino-2-ethylphenyl)diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 2-[(4-amino-2-ethylphenyl)diazenyl]naphthalene-1-sulfonic acid is CCc1cc(N)ccc1/N=N/c1ccc2ccccc2c1S(=O)(=O)O.
What is the InChIKey of 2-[(4-amino-2-ethylphenyl)diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is KCGYCQYUCZQQGL-QZQOTICOSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-2-12-11-14(19)8-10-16(12)20-21-17-9-7-13-5-3-4-6-15(13)18(17)25(22,23)24/h3-11H,2,19H2,1H3,(H,22,23,24)/b21-20+.
What are the key properties of 2-[(4-amino-2-ethylphenyl)diazenyl]naphthalene-1-sulfonic acid?
2-[(4-amino-2-ethylphenyl)diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 355.42 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-ethylphenyl)diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 139781247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).