5,10-dihydroxy-3-(naphthalen-2-ylmethyl)-1-(quinoxalin-2-ylmethyl)naphtho[2,3-f]benzimidazol-3-ium-4,11-dione

C35H23N4O4+ — CID 140641891

About 5,10-dihydroxy-3-(naphthalen-2-ylmethyl)-1-(quinoxalin-2-ylmethyl)naphtho[2,3-f]benzimidazol-3-ium-4,11-dione

5,10-dihydroxy-3-(naphthalen-2-ylmethyl)-1-(quinoxalin-2-ylmethyl)naphtho[2,3-f]benzimidazol-3-ium-4,11-dione (PubChem CID 140641891) has the molecular formula C35H23N4O4+ and a molecular weight of 563.59 g/mol. Its IUPAC name is 5,10-dihydroxy-3-(naphthalen-2-ylmethyl)-1-(quinoxalin-2-ylmethyl)naphtho[2,3-f]benzimidazol-3-ium-4,11-dione.

Molecular Properties

• Compound Name: 5,10-dihydroxy-3-(naphthalen-2-ylmethyl)-1-(quinoxalin-2-ylmethyl)naphtho[2,3-f]benzimidazol-3-ium-4,11-dione
• PubChem CID: 140641891
• Molecular Formula: C35H23N4O4+
• Molecular Weight: 563.59 g/mol
• Exact Mass: 563.17
• IUPAC Name: 5,10-dihydroxy-3-(naphthalen-2-ylmethyl)-1-(quinoxalin-2-ylmethyl)naphtho[2,3-f]benzimidazol-3-ium-4,11-dione
• SMILES: O=C1c2c(c(O)c3ccccc3c2O)C(=O)c2c1n(Cc1cnc3ccccc3n1)c[n+]2Cc1ccc2ccccc2c1
• InChI: InChI=1S/C35H22N4O4/c40-32-24-9-3-4-10-25(24)33(41)29-28(32)34(42)30-31(35(29)43)39(18-23-16-36-26-11-5-6-12-27(26)37-23)19-38(30)17-20-13-14-21-7-1-2-8-22(21)15-20/h1-16,19H,17-18H2,(H-,36,37,40,41,42,43)/p+1
• InChIKey: NCDHPYQLKKFBTG-UHFFFAOYSA-O
• XLogP: 5.31
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.59
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,10-dihydroxy-3-(naphthalen-2-ylmethyl)-1-(quinoxalin-2-ylmethyl)naphtho[2,3-f]benzimidazol-3-ium-4,11-dione?

The IUPAC name of 5,10-dihydroxy-3-(naphthalen-2-ylmethyl)-1-(quinoxalin-2-ylmethyl)naphtho[2,3-f]benzimidazol-3-ium-4,11-dione (CID 140641891) is 5,10-dihydroxy-3-(naphthalen-2-ylmethyl)-1-(quinoxalin-2-ylmethyl)naphtho[2,3-f]benzimidazol-3-ium-4,11-dione.

What is the SMILES notation for 5,10-dihydroxy-3-(naphthalen-2-ylmethyl)-1-(quinoxalin-2-ylmethyl)naphtho[2,3-f]benzimidazol-3-ium-4,11-dione?

The canonical SMILES for 5,10-dihydroxy-3-(naphthalen-2-ylmethyl)-1-(quinoxalin-2-ylmethyl)naphtho[2,3-f]benzimidazol-3-ium-4,11-dione is O=C1c2c(c(O)c3ccccc3c2O)C(=O)c2c1n(Cc1cnc3ccccc3n1)c[n+]2Cc1ccc2ccccc2c1.

What is the InChIKey of 5,10-dihydroxy-3-(naphthalen-2-ylmethyl)-1-(quinoxalin-2-ylmethyl)naphtho[2,3-f]benzimidazol-3-ium-4,11-dione?

The InChIKey is NCDHPYQLKKFBTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H22N4O4/c40-32-24-9-3-4-10-25(24)33(41)29-28(32)34(42)30-31(35(29)43)39(18-23-16-36-26-11-5-6-12-27(26)37-23)19-38(30)17-20-13-14-21-7-1-2-8-22(21)15-20/h1-16,19H,17-18H2,(H-,36,37,40,41,42,43)/p+1.

What are the key properties of 5,10-dihydroxy-3-(naphthalen-2-ylmethyl)-1-(quinoxalin-2-ylmethyl)naphtho[2,3-f]benzimidazol-3-ium-4,11-dione?

5,10-dihydroxy-3-(naphthalen-2-ylmethyl)-1-(quinoxalin-2-ylmethyl)naphtho[2,3-f]benzimidazol-3-ium-4,11-dione has a molecular weight of 563.59 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10-dihydroxy-3-(naphthalen-2-ylmethyl)-1-(quinoxalin-2-ylmethyl)naphtho[2,3-f]benzimidazol-3-ium-4,11-dione is sourced from PubChem (CID 140641891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).