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

C44H79NO2 — CID 175819685

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

(3aR,6aS)-N,N-dimethyl-2,2-bis[(9Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine (PubChem CID 175819685) has the molecular formula C44H79NO2 and a molecular weight of 654.12 g/mol. Its IUPAC name is (3aR,6aS)-N,N-dimethyl-2,2-bis[(9Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine.

Molecular Properties

• Compound Name: (3aR,6aS)-N,N-dimethyl-2,2-bis[(9Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
• PubChem CID: 175819685
• Molecular Formula: C44H79NO2
• Molecular Weight: 654.12 g/mol
• Exact Mass: 653.61
• IUPAC Name: (3aR,6aS)-N,N-dimethyl-2,2-bis[(9Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
• SMILES: CCCCCC=CC/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CC=CCCCCC)O[C@H]2CC(N(C)C)C[C@H]2O1
• InChI: InChI=1S/C44H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(46-42-39-41(45(3)4)40-43(42)47-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-43H,5-12,17-18,23-40H2,1-4H3/b15-13?,16-14?,21-19-,22-20-/t41?,42-,43+,44?
• InChIKey: LXEBVDLMCCKNTC-IPIRWXBKSA-N
• XLogP: 13.60
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.12
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	0
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 (3aR,6aS)-N,N-dimethyl-2,2-bis[(9Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine?

The IUPAC name of (3aR,6aS)-N,N-dimethyl-2,2-bis[(9Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine (CID 175819685) is (3aR,6aS)-N,N-dimethyl-2,2-bis[(9Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine.

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

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

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

The InChIKey is LXEBVDLMCCKNTC-IPIRWXBKSA-N. The full InChI is InChI=1S/C44H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(46-42-39-41(45(3)4)40-43(42)47-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-43H,5-12,17-18,23-40H2,1-4H3/b15-13?,16-14?,21-19-,22-20-/t41?,42-,43+,44?.

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

(3aR,6aS)-N,N-dimethyl-2,2-bis[(9Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine has a molecular weight of 654.12 g/mol, XLogP of 13.60, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-N,N-dimethyl-2,2-bis[(9Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine is sourced from PubChem (CID 175819685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).