2-butyl-5-chloro-3-[[4-[2-[2-[1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C29H32ClN7O8S — CID 143266565

About 2-butyl-5-chloro-3-[[4-[2-[2-[1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid

2-butyl-5-chloro-3-[[4-[2-[2-[1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 143266565) has the molecular formula C29H32ClN7O8S and a molecular weight of 674.14 g/mol. Its IUPAC name is 2-butyl-5-chloro-3-[[4-[2-[2-[1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-butyl-5-chloro-3-[[4-[2-[2-[1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• PubChem CID: 143266565
• Molecular Formula: C29H32ClN7O8S
• Molecular Weight: 674.14 g/mol
• Exact Mass: 673.17
• IUPAC Name: 2-butyl-5-chloro-3-[[4-[2-[2-[1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• SMILES: CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)OCCSCCO[N+](=O)[O-])n2)cc1
• InChI: InChI=1S/C29H32ClN7O8S/c1-3-4-9-24-31-26(30)25(28(38)39)35(24)18-20-10-12-21(13-11-20)22-7-5-6-8-23(22)27-32-34-36(33-27)19(2)45-29(40)43-14-16-46-17-15-44-37(41)42/h5-8,10-13,19H,3-4,9,14-18H2,1-2H3,(H,38,39)
• InChIKey: NJUBJGGCYBLSLG-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 186.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.14
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 2-butyl-5-chloro-3-[[4-[2-[2-[1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The IUPAC name of 2-butyl-5-chloro-3-[[4-[2-[2-[1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 143266565) is 2-butyl-5-chloro-3-[[4-[2-[2-[1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

What is the SMILES notation for 2-butyl-5-chloro-3-[[4-[2-[2-[1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The canonical SMILES for 2-butyl-5-chloro-3-[[4-[2-[2-[1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)OCCSCCO[N+](=O)[O-])n2)cc1.

What is the InChIKey of 2-butyl-5-chloro-3-[[4-[2-[2-[1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The InChIKey is NJUBJGGCYBLSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7O8S/c1-3-4-9-24-31-26(30)25(28(38)39)35(24)18-20-10-12-21(13-11-20)22-7-5-6-8-23(22)27-32-34-36(33-27)19(2)45-29(40)43-14-16-46-17-15-44-37(41)42/h5-8,10-13,19H,3-4,9,14-18H2,1-2H3,(H,38,39).

What are the key properties of 2-butyl-5-chloro-3-[[4-[2-[2-[1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

2-butyl-5-chloro-3-[[4-[2-[2-[1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 674.14 g/mol, XLogP of 5.56, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-chloro-3-[[4-[2-[2-[1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 143266565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).