tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride

C17H18N2Na4O13S4 — CID 173441451

About tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride

tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride (PubChem CID 173441451) has the molecular formula C17H18N2Na4O13S4 and a molecular weight of 678.56 g/mol. Its IUPAC name is tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride.

Molecular Properties

• Compound Name: tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
• PubChem CID: 173441451
• Molecular Formula: C17H18N2Na4O13S4
• Molecular Weight: 678.56 g/mol
• Exact Mass: 677.93
• IUPAC Name: tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
• 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.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C17H14N2O13S4.4Na.4H/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;4*-1
• InChIKey: LKYCXROXYCWNBS-UHFFFAOYSA-N
• XLogP: -10.87
• TPSA: 272.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.56
LogP ≤ 5	-10.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride?

The IUPAC name of tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride (CID 173441451) is tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride.

What is the SMILES notation for tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride?

The canonical SMILES for tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride 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.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride?

The InChIKey is LKYCXROXYCWNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O13S4.4Na.4H/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;4*-1.

What are the key properties of tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride?

tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride has a molecular weight of 678.56 g/mol, XLogP of -10.87, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride is sourced from PubChem (CID 173441451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).