trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride

C19H19N2Na3O12S3 — CID 173441698

About trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride

trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride (PubChem CID 173441698) has the molecular formula C19H19N2Na3O12S3 and a molecular weight of 632.53 g/mol. Its IUPAC name is trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride.

Molecular Properties

• Compound Name: trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
• PubChem CID: 173441698
• Molecular Formula: C19H19N2Na3O12S3
• Molecular Weight: 632.53 g/mol
• Exact Mass: 631.98
• IUPAC Name: trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
• SMILES: COC(=O)c1cc(N)cc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1.[H-].[H-].[H-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C19H16N2O12S3.3Na.3H/c1-33-19(23)10-4-9(5-11(20)6-10)18(22)21-14-2-3-15(35(27,28)29)13-7-12(34(24,25)26)8-16(17(13)14)36(30,31)32;;;;;;/h2-8H,20H2,1H3,(H,21,22)(H,24,25,26)(H,27,28,29)(H,30,31,32);;;;;;/q;3*+1;3*-1
• InChIKey: SUIWJKPFHBFZDE-UHFFFAOYSA-N
• XLogP: -7.45
• TPSA: 244.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.53
LogP ≤ 5	-7.45
H-Bond Donors ≤ 5	5
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 trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride?

The IUPAC name of trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride (CID 173441698) is trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride.

What is the SMILES notation for trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride?

The canonical SMILES for trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride is COC(=O)c1cc(N)cc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1.[H-].[H-].[H-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride?

The InChIKey is SUIWJKPFHBFZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O12S3.3Na.3H/c1-33-19(23)10-4-9(5-11(20)6-10)18(22)21-14-2-3-15(35(27,28)29)13-7-12(34(24,25)26)8-16(17(13)14)36(30,31)32;;;;;;/h2-8H,20H2,1H3,(H,21,22)(H,24,25,26)(H,27,28,29)(H,30,31,32);;;;;;/q;3*+1;3*-1.

What are the key properties of trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride?

trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride has a molecular weight of 632.53 g/mol, XLogP of -7.45, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride is sourced from PubChem (CID 173441698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).