2,2-dimethoxyethyl-dodecyl-methylazanium chloride

C17H38ClNO2 — CID 139844928

IUPAC2,2-dimethoxyethyl-dodecyl-methylazanium chloride
SMILESCCCCCCCCCCCC[NH+](C)CC(OC)OC.[Cl-]
InChIInChI=1S/C17H37NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-18(2)16-17(19-3)20-4;/h17H,5-16H2,1-4H3;1H
InChIKeyXHYGYYJMRYKERE-UHFFFAOYSA-N
MW323.95 g/mol
LogP0.04
Rot. Bonds15

About 2,2-dimethoxyethyl-dodecyl-methylazanium chloride

2,2-dimethoxyethyl-dodecyl-methylazanium chloride (PubChem CID 139844928) has the molecular formula C17H38ClNO2 and a molecular weight of 323.95 g/mol. Its IUPAC name is 2,2-dimethoxyethyl-dodecyl-methylazanium chloride.

Molecular Properties

Compound Name2,2-dimethoxyethyl-dodecyl-methylazanium chloride
PubChem CID139844928
Molecular FormulaC17H38ClNO2
Molecular Weight323.95 g/mol
Exact Mass323.26
IUPAC Name2,2-dimethoxyethyl-dodecyl-methylazanium chloride
SMILESCCCCCCCCCCCC[NH+](C)CC(OC)OC.[Cl-]
InChIInChI=1S/C17H37NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-18(2)16-17(19-3)20-4;/h17H,5-16H2,1-4H3;1H
InChIKeyXHYGYYJMRYKERE-UHFFFAOYSA-N
XLogP0.04
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.95
LogP ≤ 50.04
H-Bond Donors ≤ 51
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'}

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Related Compounds

docosyl-methyl-tetradecylazanium chloride
CID 141288943
ethyl-hexacosyl-methylazanium chloride
CID 87596133
methyl-octyl-pentylazanium bromide
CID 139956021
heptyl-hexyl-methylazanium bromide
CID 139955900
methyl-di(undecyl)azanium iodide
CID 139956406
1,1-dimethoxytetradecane
CID 13265409
dodecyl-ethyl-methylazanium bromide
CID 87851424
2-chloroethyl-methyl-octadecylazanium chloride
CID 86722748
methyl(dioctadecyl)azanium chlorite
CID 87492098
methyl-octyl-propan-2-ylazanium chloride
CID 134501319
hexadecyl-methyl-propan-2-ylazanium chloride
CID 134500872
2-[[methyl(tetradecyl)azaniumyl]methyl]butane-1-sulfonate
CID 89239735

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyethyl-dodecyl-methylazanium chloride?
The IUPAC name of 2,2-dimethoxyethyl-dodecyl-methylazanium chloride (CID 139844928) is 2,2-dimethoxyethyl-dodecyl-methylazanium chloride.
What is the SMILES notation for 2,2-dimethoxyethyl-dodecyl-methylazanium chloride?
The canonical SMILES for 2,2-dimethoxyethyl-dodecyl-methylazanium chloride is CCCCCCCCCCCC[NH+](C)CC(OC)OC.[Cl-].
What is the InChIKey of 2,2-dimethoxyethyl-dodecyl-methylazanium chloride?
The InChIKey is XHYGYYJMRYKERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-18(2)16-17(19-3)20-4;/h17H,5-16H2,1-4H3;1H.
What are the key properties of 2,2-dimethoxyethyl-dodecyl-methylazanium chloride?
2,2-dimethoxyethyl-dodecyl-methylazanium chloride has a molecular weight of 323.95 g/mol, XLogP of 0.04, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyethyl-dodecyl-methylazanium chloride is sourced from PubChem (CID 139844928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).