(3-dodecanoyloxy-2-hydroxypropyl)-trimethylazanium chloride

C18H38ClNO3 — CID 14762091

IUPAC(3-dodecanoyloxy-2-hydroxypropyl)-trimethylazanium chloride
SMILESCCCCCCCCCCCC(=O)OCC(O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C18H38NO3.ClH/c1-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19(2,3)4;/h17,20H,5-16H2,1-4H3;1H/q+1;/p-1
InChIKeyOMSDHVIUTLVVOF-UHFFFAOYSA-M
MW351.96 g/mol
LogP0.52
Rot. Bonds14

About (3-dodecanoyloxy-2-hydroxypropyl)-trimethylazanium chloride

(3-dodecanoyloxy-2-hydroxypropyl)-trimethylazanium chloride (PubChem CID 14762091) has the molecular formula C18H38ClNO3 and a molecular weight of 351.96 g/mol. Its IUPAC name is (3-dodecanoyloxy-2-hydroxypropyl)-trimethylazanium chloride.

Molecular Properties

Compound Name(3-dodecanoyloxy-2-hydroxypropyl)-trimethylazanium chloride
PubChem CID14762091
Molecular FormulaC18H38ClNO3
Molecular Weight351.96 g/mol
Exact Mass351.25
IUPAC Name(3-dodecanoyloxy-2-hydroxypropyl)-trimethylazanium chloride
SMILESCCCCCCCCCCCC(=O)OCC(O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C18H38NO3.ClH/c1-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19(2,3)4;/h17,20H,5-16H2,1-4H3;1H/q+1;/p-1
InChIKeyOMSDHVIUTLVVOF-UHFFFAOYSA-M
XLogP0.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.96
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

CID 3017943
CID 3017943
CID 57494957
CID 57494957
CID 16682308
CID 16682308
CID 170854506
CID 170854506
CID 44147872
CID 44147872
CID 157516
CID 157516
CID 168644
CID 168644
CID 171119669
CID 171119669
CID 129068198
CID 129068198
CID 171120562
CID 171120562
CID 171120564
CID 171120564
CID 171120566
CID 171120566

Frequently Asked Questions

What is the IUPAC name of (3-dodecanoyloxy-2-hydroxypropyl)-trimethylazanium chloride?
The IUPAC name of (3-dodecanoyloxy-2-hydroxypropyl)-trimethylazanium chloride (CID 14762091) is (3-dodecanoyloxy-2-hydroxypropyl)-trimethylazanium chloride.
What is the SMILES notation for (3-dodecanoyloxy-2-hydroxypropyl)-trimethylazanium chloride?
The canonical SMILES for (3-dodecanoyloxy-2-hydroxypropyl)-trimethylazanium chloride is CCCCCCCCCCCC(=O)OCC(O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of (3-dodecanoyloxy-2-hydroxypropyl)-trimethylazanium chloride?
The InChIKey is OMSDHVIUTLVVOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H38NO3.ClH/c1-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19(2,3)4;/h17,20H,5-16H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (3-dodecanoyloxy-2-hydroxypropyl)-trimethylazanium chloride?
(3-dodecanoyloxy-2-hydroxypropyl)-trimethylazanium chloride has a molecular weight of 351.96 g/mol, XLogP of 0.52, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dodecanoyloxy-2-hydroxypropyl)-trimethylazanium chloride is sourced from PubChem (CID 14762091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).