5-(2-hydroxypropan-2-yl)-3-[[4-[2-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid

C25H29N6O3+ — CID 159369839

About 5-(2-hydroxypropan-2-yl)-3-[[4-[2-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid

5-(2-hydroxypropan-2-yl)-3-[[4-[2-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid (PubChem CID 159369839) has the molecular formula C25H29N6O3+ and a molecular weight of 461.55 g/mol. Its IUPAC name is 5-(2-hydroxypropan-2-yl)-3-[[4-[2-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-(2-hydroxypropan-2-yl)-3-[[4-[2-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid
• PubChem CID: 159369839
• Molecular Formula: C25H29N6O3+
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.23
• IUPAC Name: 5-(2-hydroxypropan-2-yl)-3-[[4-[2-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid
• SMILES: CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH][n+](C)n2)cc1
• InChI: InChI=1S/C25H28N6O3/c1-5-8-20-26-22(25(2,3)34)21(24(32)33)31(20)15-16-11-13-17(14-12-16)18-9-6-7-10-19(18)23-27-29-30(4)28-23/h6-7,9-14,34H,5,8,15H2,1-4H3,(H,32,33)/p+1
• InChIKey: ODJRMDCKSFRIRN-UHFFFAOYSA-O
• XLogP: 3.09
• TPSA: 120.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxypropan-2-yl)-3-[[4-[2-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid?

The IUPAC name of 5-(2-hydroxypropan-2-yl)-3-[[4-[2-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid (CID 159369839) is 5-(2-hydroxypropan-2-yl)-3-[[4-[2-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid.

What is the SMILES notation for 5-(2-hydroxypropan-2-yl)-3-[[4-[2-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid?

The canonical SMILES for 5-(2-hydroxypropan-2-yl)-3-[[4-[2-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid is CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH][n+](C)n2)cc1.

What is the InChIKey of 5-(2-hydroxypropan-2-yl)-3-[[4-[2-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid?

The InChIKey is ODJRMDCKSFRIRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28N6O3/c1-5-8-20-26-22(25(2,3)34)21(24(32)33)31(20)15-16-11-13-17(14-12-16)18-9-6-7-10-19(18)23-27-29-30(4)28-23/h6-7,9-14,34H,5,8,15H2,1-4H3,(H,32,33)/p+1.

What are the key properties of 5-(2-hydroxypropan-2-yl)-3-[[4-[2-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid?

5-(2-hydroxypropan-2-yl)-3-[[4-[2-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid has a molecular weight of 461.55 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-hydroxypropan-2-yl)-3-[[4-[2-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid is sourced from PubChem (CID 159369839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).