N-[2-(1H-imidazol-5-yl)ethyl]-N-methyl-2-[(4S)-2-[(9Z,12Z)-nonadeca-9,12-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine

C48H85N3O2 — CID 67475975

About N-[2-(1H-imidazol-5-yl)ethyl]-N-methyl-2-[(4S)-2-[(9Z,12Z)-nonadeca-9,12-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine

N-[2-(1H-imidazol-5-yl)ethyl]-N-methyl-2-[(4S)-2-[(9Z,12Z)-nonadeca-9,12-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine (PubChem CID 67475975) has the molecular formula C48H85N3O2 and a molecular weight of 736.23 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-N-methyl-2-[(4S)-2-[(9Z,12Z)-nonadeca-9,12-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine.

Molecular Properties

• Compound Name: N-[2-(1H-imidazol-5-yl)ethyl]-N-methyl-2-[(4S)-2-[(9Z,12Z)-nonadeca-9,12-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine
• PubChem CID: 67475975
• Molecular Formula: C48H85N3O2
• Molecular Weight: 736.23 g/mol
• Exact Mass: 735.66
• IUPAC Name: N-[2-(1H-imidazol-5-yl)ethyl]-N-methyl-2-[(4S)-2-[(9Z,12Z)-nonadeca-9,12-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCCC)OC[C@H](CCN(C)CCc2cnc[nH]2)O1
• InChI: InChI=1S/C48H85N3O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-48(52-44-47(53-48)38-42-51(3)41-37-46-43-49-45-50-46)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h13-16,19-22,43,45,47H,4-12,17-18,23-42,44H2,1-3H3,(H,49,50)/b15-13-,16-14-,21-19-,22-20-/t47-,48?/m0/s1
• InChIKey: WARFCFXJZWHTNY-PGHIMOLVSA-N
• XLogP: 14.18
• TPSA: 50.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.23
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-N-methyl-2-[(4S)-2-[(9Z,12Z)-nonadeca-9,12-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine?

The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-N-methyl-2-[(4S)-2-[(9Z,12Z)-nonadeca-9,12-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine (CID 67475975) is N-[2-(1H-imidazol-5-yl)ethyl]-N-methyl-2-[(4S)-2-[(9Z,12Z)-nonadeca-9,12-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine.

What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-N-methyl-2-[(4S)-2-[(9Z,12Z)-nonadeca-9,12-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine?

The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-N-methyl-2-[(4S)-2-[(9Z,12Z)-nonadeca-9,12-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCCC)OC[C@H](CCN(C)CCc2cnc[nH]2)O1.

What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-N-methyl-2-[(4S)-2-[(9Z,12Z)-nonadeca-9,12-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine?

The InChIKey is WARFCFXJZWHTNY-PGHIMOLVSA-N. The full InChI is InChI=1S/C48H85N3O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-48(52-44-47(53-48)38-42-51(3)41-37-46-43-49-45-50-46)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h13-16,19-22,43,45,47H,4-12,17-18,23-42,44H2,1-3H3,(H,49,50)/b15-13-,16-14-,21-19-,22-20-/t47-,48?/m0/s1.

What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-N-methyl-2-[(4S)-2-[(9Z,12Z)-nonadeca-9,12-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine?

N-[2-(1H-imidazol-5-yl)ethyl]-N-methyl-2-[(4S)-2-[(9Z,12Z)-nonadeca-9,12-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine has a molecular weight of 736.23 g/mol, XLogP of 14.18, 37 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1H-imidazol-5-yl)ethyl]-N-methyl-2-[(4S)-2-[(9Z,12Z)-nonadeca-9,12-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine is sourced from PubChem (CID 67475975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).