3-(3-decoxyhexadecan-2-yloxy)propyl-trimethylazanium chloride

C32H68ClNO2 — CID 22463719

IUPAC3-(3-decoxyhexadecan-2-yloxy)propyl-trimethylazanium chloride
SMILESCCCCCCCCCCCCCC(OCCCCCCCCCC)C(C)OCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C32H68NO2.ClH/c1-7-9-11-13-15-17-18-19-20-22-24-27-32(31(3)34-30-26-28-33(4,5)6)35-29-25-23-21-16-14-12-10-8-2;/h31-32H,7-30H2,1-6H3;1H/q+1;/p-1
InChIKeyBKVJLZMGHNBXPZ-UHFFFAOYSA-M
MW534.35 g/mol
LogP6.72
Rot. Bonds28

About 3-(3-decoxyhexadecan-2-yloxy)propyl-trimethylazanium chloride

3-(3-decoxyhexadecan-2-yloxy)propyl-trimethylazanium chloride (PubChem CID 22463719) has the molecular formula C32H68ClNO2 and a molecular weight of 534.35 g/mol. Its IUPAC name is 3-(3-decoxyhexadecan-2-yloxy)propyl-trimethylazanium chloride.

Molecular Properties

Compound Name3-(3-decoxyhexadecan-2-yloxy)propyl-trimethylazanium chloride
PubChem CID22463719
Molecular FormulaC32H68ClNO2
Molecular Weight534.35 g/mol
Exact Mass533.49
IUPAC Name3-(3-decoxyhexadecan-2-yloxy)propyl-trimethylazanium chloride
SMILESCCCCCCCCCCCCCC(OCCCCCCCCCC)C(C)OCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C32H68NO2.ClH/c1-7-9-11-13-15-17-18-19-20-22-24-27-32(31(3)34-30-26-28-33(4,5)6)35-29-25-23-21-16-14-12-10-8-2;/h31-32H,7-30H2,1-6H3;1H/q+1;/p-1
InChIKeyBKVJLZMGHNBXPZ-UHFFFAOYSA-M
XLogP6.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.35
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-propoxyundecan-3-yloxy)dodecane
CID 91370183
1-(3-propoxyundecan-2-yloxy)dodecane
CID 91553470
2-[2-[3-(2-hydroxyoctadecan-3-yloxy)propoxy]ethoxy]ethyl-trimethylazanium chloride
CID 19856232
9,10-didecoxydecyl(trimethyl)azanium chloride
CID 22463699
[(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium
CID 100928868
2-dodecoxytetradecyl(trimethyl)azanium
CID 175487629
trimethyl(15-methyltricosyl)azanium
CID 23293385
2-dodecoxy-1-sulfanyltridecan-1-ol
CID 21264637
2-hexadecoxy-1-sulfanylnonadecan-1-ol
CID 21264645
2-hexadecan-3-yloxyethyl(trimethyl)azanium chloride
CID 87446837
dimethyl-bis(1-octadecoxyethyl)azanium chloride
CID 19357529
dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611

Frequently Asked Questions

What is the IUPAC name of 3-(3-decoxyhexadecan-2-yloxy)propyl-trimethylazanium chloride?
The IUPAC name of 3-(3-decoxyhexadecan-2-yloxy)propyl-trimethylazanium chloride (CID 22463719) is 3-(3-decoxyhexadecan-2-yloxy)propyl-trimethylazanium chloride.
What is the SMILES notation for 3-(3-decoxyhexadecan-2-yloxy)propyl-trimethylazanium chloride?
The canonical SMILES for 3-(3-decoxyhexadecan-2-yloxy)propyl-trimethylazanium chloride is CCCCCCCCCCCCCC(OCCCCCCCCCC)C(C)OCCC[N+](C)(C)C.[Cl-].
What is the InChIKey of 3-(3-decoxyhexadecan-2-yloxy)propyl-trimethylazanium chloride?
The InChIKey is BKVJLZMGHNBXPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H68NO2.ClH/c1-7-9-11-13-15-17-18-19-20-22-24-27-32(31(3)34-30-26-28-33(4,5)6)35-29-25-23-21-16-14-12-10-8-2;/h31-32H,7-30H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 3-(3-decoxyhexadecan-2-yloxy)propyl-trimethylazanium chloride?
3-(3-decoxyhexadecan-2-yloxy)propyl-trimethylazanium chloride has a molecular weight of 534.35 g/mol, XLogP of 6.72, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-decoxyhexadecan-2-yloxy)propyl-trimethylazanium chloride is sourced from PubChem (CID 22463719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).