(Z)-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium

C38H39N7O4 — CID 25113742

About (Z)-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium

(Z)-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium (PubChem CID 25113742) has the molecular formula C38H39N7O4 and a molecular weight of 657.78 g/mol. Its IUPAC name is (Z)-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium.

Molecular Properties

• Compound Name: (Z)-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium
• PubChem CID: 25113742
• Molecular Formula: C38H39N7O4
• Molecular Weight: 657.78 g/mol
• Exact Mass: 657.31
• IUPAC Name: (Z)-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium
• SMILES: CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OCO/N=[N+](\[O-])N2CCCC2)cc1
• InChI: InChI=1S/C38H39N7O4/c1-4-11-35-40-36-26(2)22-29(37-39-32-14-7-8-15-33(32)42(37)3)23-34(36)44(35)24-27-16-18-28(19-17-27)30-12-5-6-13-31(30)38(46)48-25-49-41-45(47)43-20-9-10-21-43/h5-8,12-19,22-23H,4,9-11,20-21,24-25H2,1-3H3/b45-41-
• InChIKey: PTVXABRWMKDGON-INXUWUOZSA-N
• XLogP: 7.59
• TPSA: 112.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.78
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium?

The IUPAC name of (Z)-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium (CID 25113742) is (Z)-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium.

What is the SMILES notation for (Z)-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium?

The canonical SMILES for (Z)-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OCO/N=[N+](\[O-])N2CCCC2)cc1.

What is the InChIKey of (Z)-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium?

The InChIKey is PTVXABRWMKDGON-INXUWUOZSA-N. The full InChI is InChI=1S/C38H39N7O4/c1-4-11-35-40-36-26(2)22-29(37-39-32-14-7-8-15-33(32)42(37)3)23-34(36)44(35)24-27-16-18-28(19-17-27)30-12-5-6-13-31(30)38(46)48-25-49-41-45(47)43-20-9-10-21-43/h5-8,12-19,22-23H,4,9-11,20-21,24-25H2,1-3H3/b45-41-.

What are the key properties of (Z)-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium?

(Z)-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium has a molecular weight of 657.78 g/mol, XLogP of 7.59, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium is sourced from PubChem (CID 25113742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).