3,3-bis(octadec-9-enoxy)propyl-trimethylazanium

C42H84NO2+ — CID 54199049

IUPAC3,3-bis(octadec-9-enoxy)propyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCOC(CC[N+](C)(C)C)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H84NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-44-42(38-39-43(3,4)5)45-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/q+1
InChIKeyPNXOWJLROYRRQZ-UHFFFAOYSA-N
MW635.14 g/mol
LogP13.52
Rot. Bonds37

About 3,3-bis(octadec-9-enoxy)propyl-trimethylazanium

3,3-bis(octadec-9-enoxy)propyl-trimethylazanium (PubChem CID 54199049) has the molecular formula C42H84NO2+ and a molecular weight of 635.14 g/mol. Its IUPAC name is 3,3-bis(octadec-9-enoxy)propyl-trimethylazanium.

Molecular Properties

Compound Name3,3-bis(octadec-9-enoxy)propyl-trimethylazanium
PubChem CID54199049
Molecular FormulaC42H84NO2+
Molecular Weight635.14 g/mol
Exact Mass634.65
IUPAC Name3,3-bis(octadec-9-enoxy)propyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCOC(CC[N+](C)(C)C)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H84NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-44-42(38-39-43(3,4)5)45-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/q+1
InChIKeyPNXOWJLROYRRQZ-UHFFFAOYSA-N
XLogP13.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.14
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3,3-Di(octadec-9-enoyloxy)propyl-trimethylazanium
CID 54450139
1,1-Bis(octadec-9-enoxy)propyl-trimethylazanium
CID 54541623
Dioleyloxypropyltrimethylammonium chloride
CID 87193978
Dioleoyloxy-3-(dimethylamino)propane
CID 87827603
Dioleyloxy propyl trimethylammonium chloride
CID 129737810
Dioleyloxy propyl trimethyl ammoniumbromide
CID 129831804
N,N-dimethyl-3,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
CID 24805270
3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium
CID 44469528
2-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine
CID 46219767
2-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-2-yl]-N,N-dimethylethanamine
CID 46219890
3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine
CID 46219998
Dilinoleylmethyloxy-3-dimethylaminopropane
CID 53258872

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(octadec-9-enoxy)propyl-trimethylazanium?
The IUPAC name of 3,3-bis(octadec-9-enoxy)propyl-trimethylazanium (CID 54199049) is 3,3-bis(octadec-9-enoxy)propyl-trimethylazanium.
What is the SMILES notation for 3,3-bis(octadec-9-enoxy)propyl-trimethylazanium?
The canonical SMILES for 3,3-bis(octadec-9-enoxy)propyl-trimethylazanium is CCCCCCCCC=CCCCCCCCCOC(CC[N+](C)(C)C)OCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 3,3-bis(octadec-9-enoxy)propyl-trimethylazanium?
The InChIKey is PNXOWJLROYRRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-44-42(38-39-43(3,4)5)45-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/q+1.
What are the key properties of 3,3-bis(octadec-9-enoxy)propyl-trimethylazanium?
3,3-bis(octadec-9-enoxy)propyl-trimethylazanium has a molecular weight of 635.14 g/mol, XLogP of 13.52, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(octadec-9-enoxy)propyl-trimethylazanium is sourced from PubChem (CID 54199049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).