tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate

C17H10N2Na4O13S4 — CID 158915536

About tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate

tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate (PubChem CID 158915536) has the molecular formula C17H10N2Na4O13S4 and a molecular weight of 670.50 g/mol. Its IUPAC name is tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate.

Molecular Properties

• Compound Name: tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate
• PubChem CID: 158915536
• Molecular Formula: C17H10N2Na4O13S4
• Molecular Weight: 670.50 g/mol
• Exact Mass: 669.87
• IUPAC Name: tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate
• SMILES: Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C17H14N2O13S4.4Na/c18-8-1-2-10(14(5-8)35(27,28)29)17(20)19-12-3-4-13(34(24,25)26)11-6-9(33(21,22)23)7-15(16(11)12)36(30,31)32;;;;/h1-7H,18H2,(H,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32);;;;/q;4*+1/p-4
• InChIKey: JHEKLBSBINVDEB-UHFFFAOYSA-J
• XLogP: -12.69
• TPSA: 283.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.50
LogP ≤ 5	-12.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate?

The IUPAC name of tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate (CID 158915536) is tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate.

What is the SMILES notation for tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate?

The canonical SMILES for tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate is Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate?

The InChIKey is JHEKLBSBINVDEB-UHFFFAOYSA-J. The full InChI is InChI=1S/C17H14N2O13S4.4Na/c18-8-1-2-10(14(5-8)35(27,28)29)17(20)19-12-3-4-13(34(24,25)26)11-6-9(33(21,22)23)7-15(16(11)12)36(30,31)32;;;;/h1-7H,18H2,(H,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32);;;;/q;4*+1/p-4.

What are the key properties of tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate?

tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate has a molecular weight of 670.50 g/mol, XLogP of -12.69, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate is sourced from PubChem (CID 158915536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).