4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butyl nitrate

C26H29ClN8O4 — CID 142757068

About 4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butyl nitrate

4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butyl nitrate (PubChem CID 142757068) has the molecular formula C26H29ClN8O4 and a molecular weight of 553.02 g/mol. Its IUPAC name is 4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butyl nitrate.

Molecular Properties

• Compound Name: 4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butyl nitrate
• PubChem CID: 142757068
• Molecular Formula: C26H29ClN8O4
• Molecular Weight: 553.02 g/mol
• Exact Mass: 552.20
• IUPAC Name: 4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butyl nitrate
• SMILES: CCCCc1nc(Cl)c(C(=O)NCCCCO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C26H29ClN8O4/c1-2-3-10-22-29-24(27)23(26(36)28-15-6-7-16-39-35(37)38)34(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)25-30-32-33-31-25/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,28,36)(H,30,31,32,33)
• InChIKey: KKDPAYAZNNBZEY-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 153.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.02
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butyl nitrate?

The IUPAC name of 4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butyl nitrate (CID 142757068) is 4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butyl nitrate.

What is the SMILES notation for 4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butyl nitrate?

The canonical SMILES for 4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butyl nitrate is CCCCc1nc(Cl)c(C(=O)NCCCCO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butyl nitrate?

The InChIKey is KKDPAYAZNNBZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN8O4/c1-2-3-10-22-29-24(27)23(26(36)28-15-6-7-16-39-35(37)38)34(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)25-30-32-33-31-25/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,28,36)(H,30,31,32,33).

What are the key properties of 4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butyl nitrate?

4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butyl nitrate has a molecular weight of 553.02 g/mol, XLogP of 4.49, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butyl nitrate is sourced from PubChem (CID 142757068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).