2-(hydroxymethyl)butyl-dimethyl-tetradecylazanium

C21H46NO+ — CID 121392344

IUPAC2-(hydroxymethyl)butyl-dimethyl-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](C)(C)CC(CC)CO
InChIInChI=1S/C21H46NO/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22(3,4)19-21(6-2)20-23/h21,23H,5-20H2,1-4H3/q+1
InChIKeyUNGBGLVRESOPIB-UHFFFAOYSA-N
MW328.61 g/mol
LogP5.78
Rot. Bonds17

About 2-(hydroxymethyl)butyl-dimethyl-tetradecylazanium

2-(hydroxymethyl)butyl-dimethyl-tetradecylazanium (PubChem CID 121392344) has the molecular formula C21H46NO+ and a molecular weight of 328.61 g/mol. Its IUPAC name is 2-(hydroxymethyl)butyl-dimethyl-tetradecylazanium.

Molecular Properties

Compound Name2-(hydroxymethyl)butyl-dimethyl-tetradecylazanium
PubChem CID121392344
Molecular FormulaC21H46NO+
Molecular Weight328.61 g/mol
Exact Mass328.36
IUPAC Name2-(hydroxymethyl)butyl-dimethyl-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](C)(C)CC(CC)CO
InChIInChI=1S/C21H46NO/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22(3,4)19-21(6-2)20-23/h21,23H,5-20H2,1-4H3/q+1
InChIKeyUNGBGLVRESOPIB-UHFFFAOYSA-N
XLogP5.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.61
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

dimethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium
CID 98159789
dimethyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium
CID 98159786
[4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium
CID 101147257
dimethyl-nonyl-(2,3,4,5,6-pentahydroxyhexyl)azanium bromide
CID 45048275
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
2-hydroxyethyl-dimethyl-(2-tetradecylheptadecyl)azanium bromide
CID 159633015
(3-hydroxy-2-sulfopropyl)-dimethyl-octadecylazanium
CID 102430582
dimethyl-pentyl-tridecylazanium
CID 160884159
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)butyl-dimethyl-tetradecylazanium?
The IUPAC name of 2-(hydroxymethyl)butyl-dimethyl-tetradecylazanium (CID 121392344) is 2-(hydroxymethyl)butyl-dimethyl-tetradecylazanium.
What is the SMILES notation for 2-(hydroxymethyl)butyl-dimethyl-tetradecylazanium?
The canonical SMILES for 2-(hydroxymethyl)butyl-dimethyl-tetradecylazanium is CCCCCCCCCCCCCC[N+](C)(C)CC(CC)CO.
What is the InChIKey of 2-(hydroxymethyl)butyl-dimethyl-tetradecylazanium?
The InChIKey is UNGBGLVRESOPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46NO/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22(3,4)19-21(6-2)20-23/h21,23H,5-20H2,1-4H3/q+1.
What are the key properties of 2-(hydroxymethyl)butyl-dimethyl-tetradecylazanium?
2-(hydroxymethyl)butyl-dimethyl-tetradecylazanium has a molecular weight of 328.61 g/mol, XLogP of 5.78, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)butyl-dimethyl-tetradecylazanium is sourced from PubChem (CID 121392344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).