3-[(4-amino-3-methoxybenzoyl)amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid

C21H22N2O12S3 — CID 130236144

About 3-[(4-amino-3-methoxybenzoyl)amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid

3-[(4-amino-3-methoxybenzoyl)amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid (PubChem CID 130236144) has the molecular formula C21H22N2O12S3 and a molecular weight of 590.61 g/mol. Its IUPAC name is 3-[(4-amino-3-methoxybenzoyl)amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 3-[(4-amino-3-methoxybenzoyl)amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
• PubChem CID: 130236144
• Molecular Formula: C21H22N2O12S3
• Molecular Weight: 590.61 g/mol
• Exact Mass: 590.03
• IUPAC Name: 3-[(4-amino-3-methoxybenzoyl)amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
• SMILES: COc1cc(C(=O)Nc2cc3c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc3cc2S(=O)(=O)O)ccc1N
• InChI: InChI=1S/C21H22N2O12S3/c1-34-19-8-12(3-4-16(19)22)21(24)23-17-11-15-13(9-20(17)38(31,32)33)7-14(37(28,29)30)10-18(15)35-5-2-6-36(25,26)27/h3-4,7-11H,2,5-6,22H2,1H3,(H,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)
• InChIKey: TWVCSDJYAIVYKW-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 236.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.61
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-methoxybenzoyl)amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid?

The IUPAC name of 3-[(4-amino-3-methoxybenzoyl)amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid (CID 130236144) is 3-[(4-amino-3-methoxybenzoyl)amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 3-[(4-amino-3-methoxybenzoyl)amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid?

The canonical SMILES for 3-[(4-amino-3-methoxybenzoyl)amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid is COc1cc(C(=O)Nc2cc3c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc3cc2S(=O)(=O)O)ccc1N.

What is the InChIKey of 3-[(4-amino-3-methoxybenzoyl)amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid?

The InChIKey is TWVCSDJYAIVYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O12S3/c1-34-19-8-12(3-4-16(19)22)21(24)23-17-11-15-13(9-20(17)38(31,32)33)7-14(37(28,29)30)10-18(15)35-5-2-6-36(25,26)27/h3-4,7-11H,2,5-6,22H2,1H3,(H,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33).

What are the key properties of 3-[(4-amino-3-methoxybenzoyl)amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid?

3-[(4-amino-3-methoxybenzoyl)amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid has a molecular weight of 590.61 g/mol, XLogP of 1.83, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-amino-3-methoxybenzoyl)amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 130236144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).