2-(2-nitrooxyethylsulfanyl)ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

C37H37N5O5S — CID 11377325

About 2-(2-nitrooxyethylsulfanyl)ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

2-(2-nitrooxyethylsulfanyl)ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 11377325) has the molecular formula C37H37N5O5S and a molecular weight of 663.80 g/mol. Its IUPAC name is 2-(2-nitrooxyethylsulfanyl)ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: 2-(2-nitrooxyethylsulfanyl)ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
• PubChem CID: 11377325
• Molecular Formula: C37H37N5O5S
• Molecular Weight: 663.80 g/mol
• Exact Mass: 663.25
• IUPAC Name: 2-(2-nitrooxyethylsulfanyl)ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
• SMILES: CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OCCSCCO[N+](=O)[O-])cc1
• InChI: InChI=1S/C37H37N5O5S/c1-4-9-34-39-35-25(2)22-28(36-38-31-12-7-8-13-32(31)40(36)3)23-33(35)41(34)24-26-14-16-27(17-15-26)29-10-5-6-11-30(29)37(43)46-18-20-48-21-19-47-42(44)45/h5-8,10-17,22-23H,4,9,18-21,24H2,1-3H3
• InChIKey: UOVHHBVVIRLEJU-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 114.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.80
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(2-nitrooxyethylsulfanyl)ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The IUPAC name of 2-(2-nitrooxyethylsulfanyl)ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 11377325) is 2-(2-nitrooxyethylsulfanyl)ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

What is the SMILES notation for 2-(2-nitrooxyethylsulfanyl)ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The canonical SMILES for 2-(2-nitrooxyethylsulfanyl)ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OCCSCCO[N+](=O)[O-])cc1.

What is the InChIKey of 2-(2-nitrooxyethylsulfanyl)ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The InChIKey is UOVHHBVVIRLEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O5S/c1-4-9-34-39-35-25(2)22-28(36-38-31-12-7-8-13-32(31)40(36)3)23-33(35)41(34)24-26-14-16-27(17-15-26)29-10-5-6-11-30(29)37(43)46-18-20-48-21-19-47-42(44)45/h5-8,10-17,22-23H,4,9,18-21,24H2,1-3H3.

What are the key properties of 2-(2-nitrooxyethylsulfanyl)ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

2-(2-nitrooxyethylsulfanyl)ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 663.80 g/mol, XLogP of 7.66, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-nitrooxyethylsulfanyl)ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 11377325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).