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

C47H83N3O2 — CID 58069519

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

2-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylethanamine (PubChem CID 58069519) has the molecular formula C47H83N3O2 and a molecular weight of 722.20 g/mol. Its IUPAC name is 2-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylethanamine.

Molecular Properties

• Compound Name: 2-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylethanamine
• PubChem CID: 58069519
• Molecular Formula: C47H83N3O2
• Molecular Weight: 722.20 g/mol
• Exact Mass: 721.65
• IUPAC Name: 2-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylethanamine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC[C@H](CCN(C)CCc2cnc[nH]2)O1
• InChI: InChI=1S/C47H83N3O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-47(51-43-46(52-47)37-41-50(3)40-36-45-42-48-44-49-45)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,42,44,46H,4-11,16-17,22-41,43H2,1-3H3,(H,48,49)/b14-12-,15-13-,20-18-,21-19-/t46-/m0/s1
• InChIKey: JDXFAYJMLXPJQR-MIGCPYABSA-N
• XLogP: 13.79
• TPSA: 50.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.20
LogP ≤ 5	13.79
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 2-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylethanamine?

The IUPAC name of 2-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylethanamine (CID 58069519) is 2-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylethanamine.

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

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

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

The InChIKey is JDXFAYJMLXPJQR-MIGCPYABSA-N. The full InChI is InChI=1S/C47H83N3O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-47(51-43-46(52-47)37-41-50(3)40-36-45-42-48-44-49-45)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,42,44,46H,4-11,16-17,22-41,43H2,1-3H3,(H,48,49)/b14-12-,15-13-,20-18-,21-19-/t46-/m0/s1.

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

2-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylethanamine has a molecular weight of 722.20 g/mol, XLogP of 13.79, 36 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylethanamine is sourced from PubChem (CID 58069519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).