(3aR,7aS)-5-[2-(1H-imidazol-5-yl)ethyl]-2,2-bis(octadeca-9,12-dienyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine

C47H81N3O2 — CID 123501964

About (3aR,7aS)-5-[2-(1H-imidazol-5-yl)ethyl]-2,2-bis(octadeca-9,12-dienyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine

(3aR,7aS)-5-[2-(1H-imidazol-5-yl)ethyl]-2,2-bis(octadeca-9,12-dienyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine (PubChem CID 123501964) has the molecular formula C47H81N3O2 and a molecular weight of 720.18 g/mol. Its IUPAC name is (3aR,7aS)-5-[2-(1H-imidazol-5-yl)ethyl]-2,2-bis(octadeca-9,12-dienyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine.

Molecular Properties

• Compound Name: (3aR,7aS)-5-[2-(1H-imidazol-5-yl)ethyl]-2,2-bis(octadeca-9,12-dienyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
• PubChem CID: 123501964
• Molecular Formula: C47H81N3O2
• Molecular Weight: 720.18 g/mol
• Exact Mass: 719.63
• IUPAC Name: (3aR,7aS)-5-[2-(1H-imidazol-5-yl)ethyl]-2,2-bis(octadeca-9,12-dienyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
• SMILES: CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)O[C@H]2CCN(CCc3cnc[nH]3)C[C@H]2O1
• InChI: InChI=1S/C47H81N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-47(38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)51-45-36-40-50(42-46(45)52-47)39-35-44-41-48-43-49-44/h11-14,17-20,41,43,45-46H,3-10,15-16,21-40,42H2,1-2H3,(H,48,49)/t45-,46+,47?/m0/s1
• InChIKey: RUUNSYQSAADYRQ-CROYFHLWSA-N
• XLogP: 13.55
• TPSA: 50.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 33
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.18
LogP ≤ 5	13.55
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 (3aR,7aS)-5-[2-(1H-imidazol-5-yl)ethyl]-2,2-bis(octadeca-9,12-dienyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?

The IUPAC name of (3aR,7aS)-5-[2-(1H-imidazol-5-yl)ethyl]-2,2-bis(octadeca-9,12-dienyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine (CID 123501964) is (3aR,7aS)-5-[2-(1H-imidazol-5-yl)ethyl]-2,2-bis(octadeca-9,12-dienyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine.

What is the SMILES notation for (3aR,7aS)-5-[2-(1H-imidazol-5-yl)ethyl]-2,2-bis(octadeca-9,12-dienyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?

The canonical SMILES for (3aR,7aS)-5-[2-(1H-imidazol-5-yl)ethyl]-2,2-bis(octadeca-9,12-dienyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)O[C@H]2CCN(CCc3cnc[nH]3)C[C@H]2O1.

What is the InChIKey of (3aR,7aS)-5-[2-(1H-imidazol-5-yl)ethyl]-2,2-bis(octadeca-9,12-dienyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?

The InChIKey is RUUNSYQSAADYRQ-CROYFHLWSA-N. The full InChI is InChI=1S/C47H81N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-47(38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)51-45-36-40-50(42-46(45)52-47)39-35-44-41-48-43-49-44/h11-14,17-20,41,43,45-46H,3-10,15-16,21-40,42H2,1-2H3,(H,48,49)/t45-,46+,47?/m0/s1.

What are the key properties of (3aR,7aS)-5-[2-(1H-imidazol-5-yl)ethyl]-2,2-bis(octadeca-9,12-dienyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?

(3aR,7aS)-5-[2-(1H-imidazol-5-yl)ethyl]-2,2-bis(octadeca-9,12-dienyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine has a molecular weight of 720.18 g/mol, XLogP of 13.55, 33 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7aS)-5-[2-(1H-imidazol-5-yl)ethyl]-2,2-bis(octadeca-9,12-dienyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine is sourced from PubChem (CID 123501964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).