1-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-N,N-dimethylmethanamine

C44H76N2O2 — CID 86296864

About 1-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-N,N-dimethylmethanamine

1-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-N,N-dimethylmethanamine (PubChem CID 86296864) has the molecular formula C44H76N2O2 and a molecular weight of 665.10 g/mol. Its IUPAC name is 1-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-N,N-dimethylmethanamine
• PubChem CID: 86296864
• Molecular Formula: C44H76N2O2
• Molecular Weight: 665.10 g/mol
• Exact Mass: 664.59
• IUPAC Name: 1-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-N,N-dimethylmethanamine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOc1cc(CN(C)C)cc(OCCCCCCCC/C=C\C/C=C\CCCCC)n1
• InChI: InChI=1S/C44H76N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47-43-39-42(41-46(3)4)40-44(45-43)48-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,39-40H,5-12,17-18,23-38,41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
• InChIKey: XDKZBMBEQWLKTB-KWXKLSQISA-N
• XLogP: 13.53
• TPSA: 34.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 34
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.10
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	0
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 1-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-N,N-dimethylmethanamine?

The IUPAC name of 1-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-N,N-dimethylmethanamine (CID 86296864) is 1-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-N,N-dimethylmethanamine.

What is the SMILES notation for 1-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-N,N-dimethylmethanamine?

The canonical SMILES for 1-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-N,N-dimethylmethanamine is CCCCC/C=C\C/C=C\CCCCCCCCOc1cc(CN(C)C)cc(OCCCCCCCC/C=C\C/C=C\CCCCC)n1.

What is the InChIKey of 1-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-N,N-dimethylmethanamine?

The InChIKey is XDKZBMBEQWLKTB-KWXKLSQISA-N. The full InChI is InChI=1S/C44H76N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47-43-39-42(41-46(3)4)40-44(45-43)48-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,39-40H,5-12,17-18,23-38,41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.

What are the key properties of 1-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-N,N-dimethylmethanamine?

1-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-N,N-dimethylmethanamine has a molecular weight of 665.10 g/mol, XLogP of 13.53, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 86296864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).