dodecyl-(2-ethylpentoxymethyl)-dimethylazanium chloride

C22H48ClNO — CID 10833478

IUPACdodecyl-(2-ethylpentoxymethyl)-dimethylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)COCC(CC)CCC.[Cl-]
InChIInChI=1S/C22H48NO.ClH/c1-6-9-10-11-12-13-14-15-16-17-19-23(4,5)21-24-20-22(8-3)18-7-2;/h22H,6-21H2,1-5H3;1H/q+1;/p-1
InChIKeyLOVSLRPMUYUXQV-UHFFFAOYSA-M
MW378.09 g/mol
LogP3.79
Rot. Bonds18

About dodecyl-(2-ethylpentoxymethyl)-dimethylazanium chloride

dodecyl-(2-ethylpentoxymethyl)-dimethylazanium chloride (PubChem CID 10833478) has the molecular formula C22H48ClNO and a molecular weight of 378.09 g/mol. Its IUPAC name is dodecyl-(2-ethylpentoxymethyl)-dimethylazanium chloride.

Molecular Properties

Compound Namedodecyl-(2-ethylpentoxymethyl)-dimethylazanium chloride
PubChem CID10833478
Molecular FormulaC22H48ClNO
Molecular Weight378.09 g/mol
Exact Mass377.34
IUPAC Namedodecyl-(2-ethylpentoxymethyl)-dimethylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)COCC(CC)CCC.[Cl-]
InChIInChI=1S/C22H48NO.ClH/c1-6-9-10-11-12-13-14-15-16-17-19-23(4,5)21-24-20-22(8-3)18-7-2;/h22H,6-21H2,1-5H3;1H/q+1;/p-1
InChIKeyLOVSLRPMUYUXQV-UHFFFAOYSA-M
XLogP3.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.09
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

decyl-(2-ethylbutoxymethyl)-dimethylazanium
CID 10544800
decyl-dimethyl-(2-methylpentoxymethyl)azanium chloride
CID 10640566
dimethyl-octyl-(propoxymethyl)azanium chloride
CID 10825613
dodecyl-dimethyl-(nonoxymethyl)azanium chloride
CID 3025992
butoxymethyl-decyl-dimethylazanium
CID 10494975
decyl-dimethyl-(octoxymethyl)azanium
CID 10406436
7-(2-ethylhexoxymethyl)pentadecane
CID 134599291
hexyl-icosyl-dimethylazanium chloride
CID 141083999
bis(hexadecyl-dimethyl-octadecylazanium) dichloride
CID 141075415
decyl-hexyl-dimethylazanium chloride
CID 19369138
decyl-dimethyl-nonylazanium chloride
CID 23185420
dimethyl-bis(6-octylhexadecyl)azanium
CID 132523612

Frequently Asked Questions

What is the IUPAC name of dodecyl-(2-ethylpentoxymethyl)-dimethylazanium chloride?
The IUPAC name of dodecyl-(2-ethylpentoxymethyl)-dimethylazanium chloride (CID 10833478) is dodecyl-(2-ethylpentoxymethyl)-dimethylazanium chloride.
What is the SMILES notation for dodecyl-(2-ethylpentoxymethyl)-dimethylazanium chloride?
The canonical SMILES for dodecyl-(2-ethylpentoxymethyl)-dimethylazanium chloride is CCCCCCCCCCCC[N+](C)(C)COCC(CC)CCC.[Cl-].
What is the InChIKey of dodecyl-(2-ethylpentoxymethyl)-dimethylazanium chloride?
The InChIKey is LOVSLRPMUYUXQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H48NO.ClH/c1-6-9-10-11-12-13-14-15-16-17-19-23(4,5)21-24-20-22(8-3)18-7-2;/h22H,6-21H2,1-5H3;1H/q+1;/p-1.
What are the key properties of dodecyl-(2-ethylpentoxymethyl)-dimethylazanium chloride?
dodecyl-(2-ethylpentoxymethyl)-dimethylazanium chloride has a molecular weight of 378.09 g/mol, XLogP of 3.79, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-(2-ethylpentoxymethyl)-dimethylazanium chloride is sourced from PubChem (CID 10833478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).