benzyl-methyl-[[1-[[(2R,4R,5R)-5-[methyl(prop-2-enyl)carbamoyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]triazol-4-yl]methyl]azanium

C24H36N6O+2 — CID 11943175

About benzyl-methyl-[[1-[[(2R,4R,5R)-5-[methyl(prop-2-enyl)carbamoyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]triazol-4-yl]methyl]azanium

benzyl-methyl-[[1-[[(2R,4R,5R)-5-[methyl(prop-2-enyl)carbamoyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]triazol-4-yl]methyl]azanium (PubChem CID 11943175) has the molecular formula C24H36N6O+2 and a molecular weight of 424.59 g/mol. Its IUPAC name is benzyl-methyl-[[1-[[(2R,4R,5R)-5-[methyl(prop-2-enyl)carbamoyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]triazol-4-yl]methyl]azanium.

Molecular Properties

• Compound Name: benzyl-methyl-[[1-[[(2R,4R,5R)-5-[methyl(prop-2-enyl)carbamoyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]triazol-4-yl]methyl]azanium
• PubChem CID: 11943175
• Molecular Formula: C24H36N6O+2
• Molecular Weight: 424.59 g/mol
• Exact Mass: 424.29
• IUPAC Name: benzyl-methyl-[[1-[[(2R,4R,5R)-5-[methyl(prop-2-enyl)carbamoyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]triazol-4-yl]methyl]azanium
• SMILES: C=CCN(C)C(=O)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(C[NH+](C)Cc2ccccc2)nn1
• InChI: InChI=1S/C24H34N6O/c1-4-11-28(3)24(31)23-18-29-12-10-20(23)13-22(29)17-30-16-21(25-26-30)15-27(2)14-19-8-6-5-7-9-19/h4-9,16,20,22-23H,1,10-15,17-18H2,2-3H3/p+2/t20-,22-,23+/m1/s1
• InChIKey: ZHKPHTAOMURREO-MZYLBHOOSA-P
• XLogP: -0.57
• TPSA: 59.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.59
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-[[1-[[(2R,4R,5R)-5-[methyl(prop-2-enyl)carbamoyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]triazol-4-yl]methyl]azanium?

The IUPAC name of benzyl-methyl-[[1-[[(2R,4R,5R)-5-[methyl(prop-2-enyl)carbamoyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]triazol-4-yl]methyl]azanium (CID 11943175) is benzyl-methyl-[[1-[[(2R,4R,5R)-5-[methyl(prop-2-enyl)carbamoyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]triazol-4-yl]methyl]azanium.

What is the SMILES notation for benzyl-methyl-[[1-[[(2R,4R,5R)-5-[methyl(prop-2-enyl)carbamoyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]triazol-4-yl]methyl]azanium?

The canonical SMILES for benzyl-methyl-[[1-[[(2R,4R,5R)-5-[methyl(prop-2-enyl)carbamoyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]triazol-4-yl]methyl]azanium is C=CCN(C)C(=O)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(C[NH+](C)Cc2ccccc2)nn1.

What is the InChIKey of benzyl-methyl-[[1-[[(2R,4R,5R)-5-[methyl(prop-2-enyl)carbamoyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]triazol-4-yl]methyl]azanium?

The InChIKey is ZHKPHTAOMURREO-MZYLBHOOSA-P. The full InChI is InChI=1S/C24H34N6O/c1-4-11-28(3)24(31)23-18-29-12-10-20(23)13-22(29)17-30-16-21(25-26-30)15-27(2)14-19-8-6-5-7-9-19/h4-9,16,20,22-23H,1,10-15,17-18H2,2-3H3/p+2/t20-,22-,23+/m1/s1.

What are the key properties of benzyl-methyl-[[1-[[(2R,4R,5R)-5-[methyl(prop-2-enyl)carbamoyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]triazol-4-yl]methyl]azanium?

benzyl-methyl-[[1-[[(2R,4R,5R)-5-[methyl(prop-2-enyl)carbamoyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]triazol-4-yl]methyl]azanium has a molecular weight of 424.59 g/mol, XLogP of -0.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-methyl-[[1-[[(2R,4R,5R)-5-[methyl(prop-2-enyl)carbamoyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]triazol-4-yl]methyl]azanium is sourced from PubChem (CID 11943175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).