N-[1-[6-[2-[dodecyl(oxido)azaniumyl]oxy-3-prop-2-enoyloxypropoxy]hexoxy]-3-prop-2-enoyloxypropan-2-yl]oxydodecan-1-amine oxide

C42H80N2O10 — CID 163577251

About N-[1-[6-[2-[dodecyl(oxido)azaniumyl]oxy-3-prop-2-enoyloxypropoxy]hexoxy]-3-prop-2-enoyloxypropan-2-yl]oxydodecan-1-amine oxide

N-[1-[6-[2-[dodecyl(oxido)azaniumyl]oxy-3-prop-2-enoyloxypropoxy]hexoxy]-3-prop-2-enoyloxypropan-2-yl]oxydodecan-1-amine oxide (PubChem CID 163577251) has the molecular formula C42H80N2O10 and a molecular weight of 773.11 g/mol. Its IUPAC name is N-[1-[6-[2-[dodecyl(oxido)azaniumyl]oxy-3-prop-2-enoyloxypropoxy]hexoxy]-3-prop-2-enoyloxypropan-2-yl]oxydodecan-1-amine oxide.

Molecular Properties

• Compound Name: N-[1-[6-[2-[dodecyl(oxido)azaniumyl]oxy-3-prop-2-enoyloxypropoxy]hexoxy]-3-prop-2-enoyloxypropan-2-yl]oxydodecan-1-amine oxide
• PubChem CID: 163577251
• Molecular Formula: C42H80N2O10
• Molecular Weight: 773.11 g/mol
• Exact Mass: 772.58
• IUPAC Name: N-[1-[6-[2-[dodecyl(oxido)azaniumyl]oxy-3-prop-2-enoyloxypropoxy]hexoxy]-3-prop-2-enoyloxypropan-2-yl]oxydodecan-1-amine oxide
• SMILES: C=CC(=O)OCC(COCCCCCCOCC(COC(=O)C=C)O[NH+]([O-])CCCCCCCCCCCC)O[NH+]([O-])CCCCCCCCCCCC
• InChI: InChI=1S/C42H80N2O10/c1-5-9-11-13-15-17-19-21-23-27-31-43(47)53-39(37-51-41(45)7-3)35-49-33-29-25-26-30-34-50-36-40(38-52-42(46)8-4)54-44(48)32-28-24-22-20-18-16-14-12-10-6-2/h7-8,39-40,43-44H,3-6,9-38H2,1-2H3
• InChIKey: GENZAJXASQGBAQ-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 144.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 43
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.11
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[2-[dodecyl(oxido)azaniumyl]oxy-3-prop-2-enoyloxypropoxy]hexoxy]-3-prop-2-enoyloxypropan-2-yl]oxydodecan-1-amine oxide?

The IUPAC name of N-[1-[6-[2-[dodecyl(oxido)azaniumyl]oxy-3-prop-2-enoyloxypropoxy]hexoxy]-3-prop-2-enoyloxypropan-2-yl]oxydodecan-1-amine oxide (CID 163577251) is N-[1-[6-[2-[dodecyl(oxido)azaniumyl]oxy-3-prop-2-enoyloxypropoxy]hexoxy]-3-prop-2-enoyloxypropan-2-yl]oxydodecan-1-amine oxide.

What is the SMILES notation for N-[1-[6-[2-[dodecyl(oxido)azaniumyl]oxy-3-prop-2-enoyloxypropoxy]hexoxy]-3-prop-2-enoyloxypropan-2-yl]oxydodecan-1-amine oxide?

The canonical SMILES for N-[1-[6-[2-[dodecyl(oxido)azaniumyl]oxy-3-prop-2-enoyloxypropoxy]hexoxy]-3-prop-2-enoyloxypropan-2-yl]oxydodecan-1-amine oxide is C=CC(=O)OCC(COCCCCCCOCC(COC(=O)C=C)O[NH+]([O-])CCCCCCCCCCCC)O[NH+]([O-])CCCCCCCCCCCC.

What is the InChIKey of N-[1-[6-[2-[dodecyl(oxido)azaniumyl]oxy-3-prop-2-enoyloxypropoxy]hexoxy]-3-prop-2-enoyloxypropan-2-yl]oxydodecan-1-amine oxide?

The InChIKey is GENZAJXASQGBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80N2O10/c1-5-9-11-13-15-17-19-21-23-27-31-43(47)53-39(37-51-41(45)7-3)35-49-33-29-25-26-30-34-50-36-40(38-52-42(46)8-4)54-44(48)32-28-24-22-20-18-16-14-12-10-6-2/h7-8,39-40,43-44H,3-6,9-38H2,1-2H3.

What are the key properties of N-[1-[6-[2-[dodecyl(oxido)azaniumyl]oxy-3-prop-2-enoyloxypropoxy]hexoxy]-3-prop-2-enoyloxypropan-2-yl]oxydodecan-1-amine oxide?

N-[1-[6-[2-[dodecyl(oxido)azaniumyl]oxy-3-prop-2-enoyloxypropoxy]hexoxy]-3-prop-2-enoyloxypropan-2-yl]oxydodecan-1-amine oxide has a molecular weight of 773.11 g/mol, XLogP of 7.25, 43 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-[2-[dodecyl(oxido)azaniumyl]oxy-3-prop-2-enoyloxypropoxy]hexoxy]-3-prop-2-enoyloxypropan-2-yl]oxydodecan-1-amine oxide is sourced from PubChem (CID 163577251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).