2-butyl-6-(3-hydroxypropyl)-5-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4,7-dione

C29H30N6O3 — CID 22419152

About 2-butyl-6-(3-hydroxypropyl)-5-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4,7-dione

2-butyl-6-(3-hydroxypropyl)-5-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4,7-dione (PubChem CID 22419152) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-butyl-6-(3-hydroxypropyl)-5-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4,7-dione.

Molecular Properties

• Compound Name: 2-butyl-6-(3-hydroxypropyl)-5-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4,7-dione
• PubChem CID: 22419152
• Molecular Formula: C29H30N6O3
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.24
• IUPAC Name: 2-butyl-6-(3-hydroxypropyl)-5-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4,7-dione
• SMILES: CCCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)C(CCCO)=C(C)C2=O
• InChI: InChI=1S/C29H30N6O3/c1-3-4-11-24-30-25-26(28(38)21(10-7-16-36)18(2)27(25)37)35(24)17-19-12-14-20(15-13-19)22-8-5-6-9-23(22)29-31-33-34-32-29/h5-6,8-9,12-15,36H,3-4,7,10-11,16-17H2,1-2H3,(H,31,32,33,34)
• InChIKey: JPKQTYBGWWLMBA-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(3-hydroxypropyl)-5-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4,7-dione?

The IUPAC name of 2-butyl-6-(3-hydroxypropyl)-5-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4,7-dione (CID 22419152) is 2-butyl-6-(3-hydroxypropyl)-5-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4,7-dione.

What is the SMILES notation for 2-butyl-6-(3-hydroxypropyl)-5-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4,7-dione?

The canonical SMILES for 2-butyl-6-(3-hydroxypropyl)-5-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4,7-dione is CCCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)C(CCCO)=C(C)C2=O.

What is the InChIKey of 2-butyl-6-(3-hydroxypropyl)-5-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4,7-dione?

The InChIKey is JPKQTYBGWWLMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-3-4-11-24-30-25-26(28(38)21(10-7-16-36)18(2)27(25)37)35(24)17-19-12-14-20(15-13-19)22-8-5-6-9-23(22)29-31-33-34-32-29/h5-6,8-9,12-15,36H,3-4,7,10-11,16-17H2,1-2H3,(H,31,32,33,34).

What are the key properties of 2-butyl-6-(3-hydroxypropyl)-5-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4,7-dione?

2-butyl-6-(3-hydroxypropyl)-5-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4,7-dione has a molecular weight of 510.60 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-6-(3-hydroxypropyl)-5-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4,7-dione is sourced from PubChem (CID 22419152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).