[1,3-bis[didodecyl(tetradecyl)azaniumyl]-1,3-dioxopropan-2-yl]-methyl-bis(prop-2-enyl)azanium

C86H172N3O2+3 — CID 19843594

About [1,3-bis[didodecyl(tetradecyl)azaniumyl]-1,3-dioxopropan-2-yl]-methyl-bis(prop-2-enyl)azanium

[1,3-bis[didodecyl(tetradecyl)azaniumyl]-1,3-dioxopropan-2-yl]-methyl-bis(prop-2-enyl)azanium (PubChem CID 19843594) has the molecular formula C86H172N3O2+3 and a molecular weight of 1280.34 g/mol. Its IUPAC name is [1,3-bis[didodecyl(tetradecyl)azaniumyl]-1,3-dioxopropan-2-yl]-methyl-bis(prop-2-enyl)azanium.

Molecular Properties

• Compound Name: [1,3-bis[didodecyl(tetradecyl)azaniumyl]-1,3-dioxopropan-2-yl]-methyl-bis(prop-2-enyl)azanium
• PubChem CID: 19843594
• Molecular Formula: C86H172N3O2+3
• Molecular Weight: 1280.34 g/mol
• Exact Mass: 1279.34
• IUPAC Name: [1,3-bis[didodecyl(tetradecyl)azaniumyl]-1,3-dioxopropan-2-yl]-methyl-bis(prop-2-enyl)azanium
• SMILES: C=CC[N+](C)(CC=C)C(C(=O)[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCCCC)C(=O)[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCCCC
• InChI: InChI=1S/C86H172N3O2/c1-10-18-24-30-36-42-48-50-56-62-68-74-82-88(78-70-64-58-52-44-38-32-26-20-12-3,79-71-65-59-53-45-39-33-27-21-13-4)85(90)84(87(9,76-16-7)77-17-8)86(91)89(80-72-66-60-54-46-40-34-28-22-14-5,81-73-67-61-55-47-41-35-29-23-15-6)83-75-69-63-57-51-49-43-37-31-25-19-11-2/h16-17,84H,7-8,10-15,18-83H2,1-6,9H3/q+3
• InChIKey: KJJNUORZAXIGGU-UHFFFAOYSA-N
• XLogP: 27.95
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 77
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1280.34
LogP ≤ 5	27.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,3-bis[didodecyl(tetradecyl)azaniumyl]-1,3-dioxopropan-2-yl]-methyl-bis(prop-2-enyl)azanium?

The IUPAC name of [1,3-bis[didodecyl(tetradecyl)azaniumyl]-1,3-dioxopropan-2-yl]-methyl-bis(prop-2-enyl)azanium (CID 19843594) is [1,3-bis[didodecyl(tetradecyl)azaniumyl]-1,3-dioxopropan-2-yl]-methyl-bis(prop-2-enyl)azanium.

What is the SMILES notation for [1,3-bis[didodecyl(tetradecyl)azaniumyl]-1,3-dioxopropan-2-yl]-methyl-bis(prop-2-enyl)azanium?

The canonical SMILES for [1,3-bis[didodecyl(tetradecyl)azaniumyl]-1,3-dioxopropan-2-yl]-methyl-bis(prop-2-enyl)azanium is C=CC[N+](C)(CC=C)C(C(=O)[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCCCC)C(=O)[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCCCC.

What is the InChIKey of [1,3-bis[didodecyl(tetradecyl)azaniumyl]-1,3-dioxopropan-2-yl]-methyl-bis(prop-2-enyl)azanium?

The InChIKey is KJJNUORZAXIGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H172N3O2/c1-10-18-24-30-36-42-48-50-56-62-68-74-82-88(78-70-64-58-52-44-38-32-26-20-12-3,79-71-65-59-53-45-39-33-27-21-13-4)85(90)84(87(9,76-16-7)77-17-8)86(91)89(80-72-66-60-54-46-40-34-28-22-14-5,81-73-67-61-55-47-41-35-29-23-15-6)83-75-69-63-57-51-49-43-37-31-25-19-11-2/h16-17,84H,7-8,10-15,18-83H2,1-6,9H3/q+3.

What are the key properties of [1,3-bis[didodecyl(tetradecyl)azaniumyl]-1,3-dioxopropan-2-yl]-methyl-bis(prop-2-enyl)azanium?

[1,3-bis[didodecyl(tetradecyl)azaniumyl]-1,3-dioxopropan-2-yl]-methyl-bis(prop-2-enyl)azanium has a molecular weight of 1280.34 g/mol, XLogP of 27.95, 77 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-bis[didodecyl(tetradecyl)azaniumyl]-1,3-dioxopropan-2-yl]-methyl-bis(prop-2-enyl)azanium is sourced from PubChem (CID 19843594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).