5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane

C23H33N5O3S — CID 144788097

IUPAC5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane
SMILESCC.CC.Cc1cc(N)ccc1/N=N/c1ccc(N)cc1S(=O)(=O)O.Nc1ccccc1
InChIInChI=1S/C13H14N4O3S.C6H7N.2C2H6/c1-8-6-9(14)2-4-11(8)16-17-12-5-3-10(15)7-13(12)21(18,19)20;7-6-4-2-1-3-5-6;2*1-2/h2-7H,14-15H2,1H3,(H,18,19,20);1-5H,7H2;2*1-2H3/b17-16+;;;
InChIKeyHRHTXPIBQDKMOG-ISQLRVRESA-N
MW459.62 g/mol
LogP6.14
Rot. Bonds3

About 5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane

5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane (PubChem CID 144788097) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane.

Molecular Properties

Compound Name5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane
PubChem CID144788097
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane
SMILESCC.CC.Cc1cc(N)ccc1/N=N/c1ccc(N)cc1S(=O)(=O)O.Nc1ccccc1
InChIInChI=1S/C13H14N4O3S.C6H7N.2C2H6/c1-8-6-9(14)2-4-11(8)16-17-12-5-3-10(15)7-13(12)21(18,19)20;7-6-4-2-1-3-5-6;2*1-2/h2-7H,14-15H2,1H3,(H,18,19,20);1-5H,7H2;2*1-2H3/b17-16+;;;
InChIKeyHRHTXPIBQDKMOG-ISQLRVRESA-N
XLogP6.14
TPSA157.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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
5-[(4-amino-2-methylphenyl)diazenyl]-8-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 54234900
sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 54609884
7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 14618435
4-[(4-amino-2-methylphenyl)diazenyl]-3-methylaniline
CID 21443876
4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 20764501
CID 175222790
CID 175222790
4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid
CID 20741785
4-aminobenzenesulfonic acid;aniline
CID 163532590
4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135723137
4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135437239
5-amino-2-(2-methylanilino)benzenesulfonic acid
CID 53423153

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane?
The IUPAC name of 5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane (CID 144788097) is 5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane.
What is the SMILES notation for 5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane?
The canonical SMILES for 5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane is CC.CC.Cc1cc(N)ccc1/N=N/c1ccc(N)cc1S(=O)(=O)O.Nc1ccccc1.
What is the InChIKey of 5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane?
The InChIKey is HRHTXPIBQDKMOG-ISQLRVRESA-N. The full InChI is InChI=1S/C13H14N4O3S.C6H7N.2C2H6/c1-8-6-9(14)2-4-11(8)16-17-12-5-3-10(15)7-13(12)21(18,19)20;7-6-4-2-1-3-5-6;2*1-2/h2-7H,14-15H2,1H3,(H,18,19,20);1-5H,7H2;2*1-2H3/b17-16+;;;.
What are the key properties of 5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane?
5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane has a molecular weight of 459.62 g/mol, XLogP of 6.14, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane is sourced from PubChem (CID 144788097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).