N,N-dioctadecyl-3-[4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanamide

C52H91N3O+2 — CID 102011282

About N,N-dioctadecyl-3-[4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanamide

N,N-dioctadecyl-3-[4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanamide (PubChem CID 102011282) has the molecular formula C52H91N3O+2 and a molecular weight of 774.32 g/mol. Its IUPAC name is N,N-dioctadecyl-3-[4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanamide.

Molecular Properties

• Compound Name: N,N-dioctadecyl-3-[4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanamide
• PubChem CID: 102011282
• Molecular Formula: C52H91N3O+2
• Molecular Weight: 774.32 g/mol
• Exact Mass: 773.72
• IUPAC Name: N,N-dioctadecyl-3-[4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanamide
• SMILES: C=CC[n+]1ccc(-c2cc[n+](CCC(=O)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)cc2)cc1
• InChI: InChI=1S/C52H91N3O/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-55(44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)52(56)41-49-54-47-39-51(40-48-54)50-37-45-53(42-6-3)46-38-50/h6,37-40,45-48H,3-5,7-36,41-44,49H2,1-2H3/q+2
• InChIKey: PWHCZZZUILEIFN-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 28.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.32
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dioctadecyl-3-[4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanamide?

The IUPAC name of N,N-dioctadecyl-3-[4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanamide (CID 102011282) is N,N-dioctadecyl-3-[4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanamide.

What is the SMILES notation for N,N-dioctadecyl-3-[4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanamide?

The canonical SMILES for N,N-dioctadecyl-3-[4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanamide is C=CC[n+]1ccc(-c2cc[n+](CCC(=O)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)cc2)cc1.

What is the InChIKey of N,N-dioctadecyl-3-[4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanamide?

The InChIKey is PWHCZZZUILEIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H91N3O/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-55(44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)52(56)41-49-54-47-39-51(40-48-54)50-37-45-53(42-6-3)46-38-50/h6,37-40,45-48H,3-5,7-36,41-44,49H2,1-2H3/q+2.

What are the key properties of N,N-dioctadecyl-3-[4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanamide?

N,N-dioctadecyl-3-[4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanamide has a molecular weight of 774.32 g/mol, XLogP of 14.86, 40 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dioctadecyl-3-[4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanamide is sourced from PubChem (CID 102011282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).