2-hydroxyethyl-(2-hydroxyhexadecyl)-dimethylazanium chloride

C20H44ClNO2 — CID 3020019

IUPAC2-hydroxyethyl-(2-hydroxyhexadecyl)-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCC(O)C[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C20H44NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19-21(2,3)17-18-22;/h20,22-23H,4-19H2,1-3H3;1H/q+1;/p-1
InChIKeyRQWRCBGTSNWJKX-UHFFFAOYSA-M
MW366.03 g/mol
LogP1.51
Rot. Bonds17

About 2-hydroxyethyl-(2-hydroxyhexadecyl)-dimethylazanium chloride

2-hydroxyethyl-(2-hydroxyhexadecyl)-dimethylazanium chloride (PubChem CID 3020019) has the molecular formula C20H44ClNO2 and a molecular weight of 366.03 g/mol. Its IUPAC name is 2-hydroxyethyl-(2-hydroxyhexadecyl)-dimethylazanium chloride.

Molecular Properties

Compound Name2-hydroxyethyl-(2-hydroxyhexadecyl)-dimethylazanium chloride
PubChem CID3020019
Molecular FormulaC20H44ClNO2
Molecular Weight366.03 g/mol
Exact Mass365.31
IUPAC Name2-hydroxyethyl-(2-hydroxyhexadecyl)-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCC(O)C[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C20H44NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19-21(2,3)17-18-22;/h20,22-23H,4-19H2,1-3H3;1H/q+1;/p-1
InChIKeyRQWRCBGTSNWJKX-UHFFFAOYSA-M
XLogP1.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.03
LogP ≤ 51.51
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-(2-hydroxyhexadecyl)-dimethylazanium chloride?
The IUPAC name of 2-hydroxyethyl-(2-hydroxyhexadecyl)-dimethylazanium chloride (CID 3020019) is 2-hydroxyethyl-(2-hydroxyhexadecyl)-dimethylazanium chloride.
What is the SMILES notation for 2-hydroxyethyl-(2-hydroxyhexadecyl)-dimethylazanium chloride?
The canonical SMILES for 2-hydroxyethyl-(2-hydroxyhexadecyl)-dimethylazanium chloride is CCCCCCCCCCCCCCC(O)C[N+](C)(C)CCO.[Cl-].
What is the InChIKey of 2-hydroxyethyl-(2-hydroxyhexadecyl)-dimethylazanium chloride?
The InChIKey is RQWRCBGTSNWJKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H44NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19-21(2,3)17-18-22;/h20,22-23H,4-19H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-(2-hydroxyhexadecyl)-dimethylazanium chloride?
2-hydroxyethyl-(2-hydroxyhexadecyl)-dimethylazanium chloride has a molecular weight of 366.03 g/mol, XLogP of 1.51, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-(2-hydroxyhexadecyl)-dimethylazanium chloride is sourced from PubChem (CID 3020019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).