(3aS,6aR)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine

C43H81NO2 — CID 129287499

About (3aS,6aR)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine

(3aS,6aR)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine (PubChem CID 129287499) has the molecular formula C43H81NO2 and a molecular weight of 644.13 g/mol. Its IUPAC name is (3aS,6aR)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine.

Molecular Properties

• Compound Name: (3aS,6aR)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
• PubChem CID: 129287499
• Molecular Formula: C43H81NO2
• Molecular Weight: 644.13 g/mol
• Exact Mass: 643.63
• IUPAC Name: (3aS,6aR)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCCCCCCCCC)O[C@H]2CC(NC)C[C@H]2O1
• InChI: InChI=1S/C43H81NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(45-41-38-40(44-3)39-42(41)46-43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18,20,40-42,44H,4-11,13,15-17,19,21-39H2,1-3H3/b14-12-,20-18-/t40?,41-,42+,43?
• InChIKey: SBTJROLCUUZCDC-XZMBSURWSA-N
• XLogP: 13.70
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.13
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (3aS,6aR)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine?

The IUPAC name of (3aS,6aR)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine (CID 129287499) is (3aS,6aR)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine.

What is the SMILES notation for (3aS,6aR)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine?

The canonical SMILES for (3aS,6aR)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCCCCCCCCC)O[C@H]2CC(NC)C[C@H]2O1.

What is the InChIKey of (3aS,6aR)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine?

The InChIKey is SBTJROLCUUZCDC-XZMBSURWSA-N. The full InChI is InChI=1S/C43H81NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(45-41-38-40(44-3)39-42(41)46-43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18,20,40-42,44H,4-11,13,15-17,19,21-39H2,1-3H3/b14-12-,20-18-/t40?,41-,42+,43?.

What are the key properties of (3aS,6aR)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine?

(3aS,6aR)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine has a molecular weight of 644.13 g/mol, XLogP of 13.70, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine is sourced from PubChem (CID 129287499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).