methyl 3-(1H-imidazol-5-yl)-2-[4-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butanoylamino]propanoate

C31H57N5O3+2 — CID 100929994

About methyl 3-(1H-imidazol-5-yl)-2-[4-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butanoylamino]propanoate

methyl 3-(1H-imidazol-5-yl)-2-[4-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butanoylamino]propanoate (PubChem CID 100929994) has the molecular formula C31H57N5O3+2 and a molecular weight of 547.83 g/mol. Its IUPAC name is methyl 3-(1H-imidazol-5-yl)-2-[4-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butanoylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-(1H-imidazol-5-yl)-2-[4-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butanoylamino]propanoate
• PubChem CID: 100929994
• Molecular Formula: C31H57N5O3+2
• Molecular Weight: 547.83 g/mol
• Exact Mass: 547.45
• IUPAC Name: methyl 3-(1H-imidazol-5-yl)-2-[4-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butanoylamino]propanoate
• SMILES: CCCCCCCCCCCCCC[N+]12CC[N+](CCCC(=O)NC(Cc3cnc[nH]3)C(=O)OC)(CC1)CC2
• InChI: InChI=1S/C31H56N5O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-35-19-22-36(23-20-35,24-21-35)18-15-16-30(37)34-29(31(38)39-2)25-28-26-32-27-33-28/h26-27,29H,3-25H2,1-2H3,(H-,32,33,34,37)/q+1/p+1
• InChIKey: CHLQJSVWSPZUNI-UHFFFAOYSA-O
• XLogP: 4.75
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.83
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-imidazol-5-yl)-2-[4-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butanoylamino]propanoate?

The IUPAC name of methyl 3-(1H-imidazol-5-yl)-2-[4-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butanoylamino]propanoate (CID 100929994) is methyl 3-(1H-imidazol-5-yl)-2-[4-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butanoylamino]propanoate.

What is the SMILES notation for methyl 3-(1H-imidazol-5-yl)-2-[4-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butanoylamino]propanoate?

The canonical SMILES for methyl 3-(1H-imidazol-5-yl)-2-[4-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butanoylamino]propanoate is CCCCCCCCCCCCCC[N+]12CC[N+](CCCC(=O)NC(Cc3cnc[nH]3)C(=O)OC)(CC1)CC2.

What is the InChIKey of methyl 3-(1H-imidazol-5-yl)-2-[4-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butanoylamino]propanoate?

The InChIKey is CHLQJSVWSPZUNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H56N5O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-35-19-22-36(23-20-35,24-21-35)18-15-16-30(37)34-29(31(38)39-2)25-28-26-32-27-33-28/h26-27,29H,3-25H2,1-2H3,(H-,32,33,34,37)/q+1/p+1.

What are the key properties of methyl 3-(1H-imidazol-5-yl)-2-[4-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butanoylamino]propanoate?

methyl 3-(1H-imidazol-5-yl)-2-[4-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butanoylamino]propanoate has a molecular weight of 547.83 g/mol, XLogP of 4.75, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(1H-imidazol-5-yl)-2-[4-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butanoylamino]propanoate is sourced from PubChem (CID 100929994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).