2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline

C35H31N4O5S- — CID 129252792

About 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline

2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline (PubChem CID 129252792) has the molecular formula C35H31N4O5S- and a molecular weight of 619.72 g/mol. Its IUPAC name is 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline.

Molecular Properties

• Compound Name: 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline
• PubChem CID: 129252792
• Molecular Formula: C35H31N4O5S-
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.20
• IUPAC Name: 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline
• SMILES: CC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(-c2cccc(NS(=O)[O-])c2)cc1)C(=O)O
• InChI: InChI=1S/C35H32N4O5S/c1-35(2,34(40)41)20-33-37-31-19-29(44-22-28-15-14-25-6-3-4-9-30(25)36-28)16-17-32(31)39(33)21-23-10-12-24(13-11-23)26-7-5-8-27(18-26)38-45(42)43/h3-19,38H,20-22H2,1-2H3,(H,40,41)(H,42,43)/p-1
• InChIKey: QXBYWDIEYJKCIY-UHFFFAOYSA-M
• XLogP: 6.74
• TPSA: 129.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline?

The IUPAC name of 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline (CID 129252792) is 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline.

What is the SMILES notation for 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline?

The canonical SMILES for 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline is CC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(-c2cccc(NS(=O)[O-])c2)cc1)C(=O)O.

What is the InChIKey of 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline?

The InChIKey is QXBYWDIEYJKCIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H32N4O5S/c1-35(2,34(40)41)20-33-37-31-19-29(44-22-28-15-14-25-6-3-4-9-30(25)36-28)16-17-32(31)39(33)21-23-10-12-24(13-11-23)26-7-5-8-27(18-26)38-45(42)43/h3-19,38H,20-22H2,1-2H3,(H,40,41)(H,42,43)/p-1.

What are the key properties of 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline?

2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline has a molecular weight of 619.72 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline is sourced from PubChem (CID 129252792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).