disodium;4-[(2,4-dichlorobenzoyl)amino]-6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-1-sulfonate

C24H15Cl2N3Na2O9S2 — CID 170843283

About disodium;4-[(2,4-dichlorobenzoyl)amino]-6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-1-sulfonate

disodium;4-[(2,4-dichlorobenzoyl)amino]-6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-1-sulfonate (PubChem CID 170843283) has the molecular formula C24H15Cl2N3Na2O9S2 and a molecular weight of 670.42 g/mol. Its IUPAC name is disodium;4-[(2,4-dichlorobenzoyl)amino]-6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-1-sulfonate.

Molecular Properties

• Compound Name: disodium;4-[(2,4-dichlorobenzoyl)amino]-6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-1-sulfonate
• PubChem CID: 170843283
• Molecular Formula: C24H15Cl2N3Na2O9S2
• Molecular Weight: 670.42 g/mol
• Exact Mass: 668.94
• IUPAC Name: disodium;4-[(2,4-dichlorobenzoyl)amino]-6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-1-sulfonate
• SMILES: COc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)[O-])ccc(NC(=O)c3ccc(Cl)cc3Cl)c2c1[O-].[Na+].[Na+]
• InChI: InChI=1S/C24H17Cl2N3O9S2.2Na/c1-38-18-5-3-2-4-16(18)28-29-22-20(40(35,36)37)11-14-19(39(32,33)34)9-8-17(21(14)23(22)30)27-24(31)13-7-6-12(25)10-15(13)26;;/h2-11,30H,1H3,(H,27,31)(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2/b29-28+
• InChIKey: LMRUODWSEVNSID-NTDCDQSISA-L
• XLogP: -0.94
• TPSA: 197.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.42
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;4-[(2,4-dichlorobenzoyl)amino]-6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-1-sulfonate?

The IUPAC name of disodium;4-[(2,4-dichlorobenzoyl)amino]-6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-1-sulfonate (CID 170843283) is disodium;4-[(2,4-dichlorobenzoyl)amino]-6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-1-sulfonate.

What is the SMILES notation for disodium;4-[(2,4-dichlorobenzoyl)amino]-6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-1-sulfonate?

The canonical SMILES for disodium;4-[(2,4-dichlorobenzoyl)amino]-6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-1-sulfonate is COc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)[O-])ccc(NC(=O)c3ccc(Cl)cc3Cl)c2c1[O-].[Na+].[Na+].

What is the InChIKey of disodium;4-[(2,4-dichlorobenzoyl)amino]-6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-1-sulfonate?

The InChIKey is LMRUODWSEVNSID-NTDCDQSISA-L. The full InChI is InChI=1S/C24H17Cl2N3O9S2.2Na/c1-38-18-5-3-2-4-16(18)28-29-22-20(40(35,36)37)11-14-19(39(32,33)34)9-8-17(21(14)23(22)30)27-24(31)13-7-6-12(25)10-15(13)26;;/h2-11,30H,1H3,(H,27,31)(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2/b29-28+;;.

What are the key properties of disodium;4-[(2,4-dichlorobenzoyl)amino]-6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-1-sulfonate?

disodium;4-[(2,4-dichlorobenzoyl)amino]-6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-1-sulfonate has a molecular weight of 670.42 g/mol, XLogP of -0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-[(2,4-dichlorobenzoyl)amino]-6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-1-sulfonate is sourced from PubChem (CID 170843283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).