3-[(4-amino-2,5-dimethylphenyl)diazenyl]-7-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid

C24H24N4O4S — CID 145189884

About 3-[(4-amino-2,5-dimethylphenyl)diazenyl]-7-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid

3-[(4-amino-2,5-dimethylphenyl)diazenyl]-7-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 145189884) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 3-[(4-amino-2,5-dimethylphenyl)diazenyl]-7-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(4-amino-2,5-dimethylphenyl)diazenyl]-7-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid
• PubChem CID: 145189884
• Molecular Formula: C24H24N4O4S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.15
• IUPAC Name: 3-[(4-amino-2,5-dimethylphenyl)diazenyl]-7-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid
• SMILES: C=C/C=C\C(=C)Nc1ccc2c(O)c(/N=N/c3cc(C)c(N)cc3C)c(S(=O)(=O)O)cc2c1
• InChI: InChI=1S/C24H24N4O4S/c1-5-6-7-16(4)26-18-8-9-19-17(12-18)13-22(33(30,31)32)23(24(19)29)28-27-21-11-14(2)20(25)10-15(21)3/h5-13,26,29H,1,4,25H2,2-3H3,(H,30,31,32)/b7-6-,28-27+
• InChIKey: YJDJAPWTCZUMMW-GSVSZWNMSA-N
• XLogP: 6.07
• TPSA: 137.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2,5-dimethylphenyl)diazenyl]-7-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid?

The IUPAC name of 3-[(4-amino-2,5-dimethylphenyl)diazenyl]-7-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid (CID 145189884) is 3-[(4-amino-2,5-dimethylphenyl)diazenyl]-7-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid.

What is the SMILES notation for 3-[(4-amino-2,5-dimethylphenyl)diazenyl]-7-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid?

The canonical SMILES for 3-[(4-amino-2,5-dimethylphenyl)diazenyl]-7-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid is C=C/C=C\C(=C)Nc1ccc2c(O)c(/N=N/c3cc(C)c(N)cc3C)c(S(=O)(=O)O)cc2c1.

What is the InChIKey of 3-[(4-amino-2,5-dimethylphenyl)diazenyl]-7-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid?

The InChIKey is YJDJAPWTCZUMMW-GSVSZWNMSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-5-6-7-16(4)26-18-8-9-19-17(12-18)13-22(33(30,31)32)23(24(19)29)28-27-21-11-14(2)20(25)10-15(21)3/h5-13,26,29H,1,4,25H2,2-3H3,(H,30,31,32)/b7-6-,28-27+.

What are the key properties of 3-[(4-amino-2,5-dimethylphenyl)diazenyl]-7-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid?

3-[(4-amino-2,5-dimethylphenyl)diazenyl]-7-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 464.55 g/mol, XLogP of 6.07, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-amino-2,5-dimethylphenyl)diazenyl]-7-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 145189884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).