dodecyl-dimethyl-(4,4,4-trimethoxybutyl)azanium chloride

C21H46ClNO3 — CID 159306426

IUPACdodecyl-dimethyl-(4,4,4-trimethoxybutyl)azanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)CCCC(OC)(OC)OC.[Cl-]
InChIInChI=1S/C21H46NO3.ClH/c1-7-8-9-10-11-12-13-14-15-16-19-22(2,3)20-17-18-21(23-4,24-5)25-6;/h7-20H2,1-6H3;1H/q+1;/p-1
InChIKeyRDQLZCJOJUXKTL-UHFFFAOYSA-M
MW396.06 g/mol
LogP2.36
Rot. Bonds18

About dodecyl-dimethyl-(4,4,4-trimethoxybutyl)azanium chloride

dodecyl-dimethyl-(4,4,4-trimethoxybutyl)azanium chloride (PubChem CID 159306426) has the molecular formula C21H46ClNO3 and a molecular weight of 396.06 g/mol. Its IUPAC name is dodecyl-dimethyl-(4,4,4-trimethoxybutyl)azanium chloride.

Molecular Properties

Compound Namedodecyl-dimethyl-(4,4,4-trimethoxybutyl)azanium chloride
PubChem CID159306426
Molecular FormulaC21H46ClNO3
Molecular Weight396.06 g/mol
Exact Mass395.32
IUPAC Namedodecyl-dimethyl-(4,4,4-trimethoxybutyl)azanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)CCCC(OC)(OC)OC.[Cl-]
InChIInChI=1S/C21H46NO3.ClH/c1-7-8-9-10-11-12-13-14-15-16-19-22(2,3)20-17-18-21(23-4,24-5)25-6;/h7-20H2,1-6H3;1H/q+1;/p-1
InChIKeyRDQLZCJOJUXKTL-UHFFFAOYSA-M
XLogP2.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.06
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,1,1-trimethoxytridecane
CID 102481821
hexyl-icosyl-dimethylazanium chloride
CID 141083999
decyl-hexyl-dimethylazanium chloride
CID 19369138
bis(hexadecyl-dimethyl-octadecylazanium) dichloride
CID 141075415
decyl-dimethyl-nonylazanium chloride
CID 23185420
6,6-dimethoxyheptyl-dimethyl-octadecylazanium
CID 54467636
heptyl-dimethyl-undecylazanium
CID 122480849
heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 175704870
hexatriacontyl-hexyl-dimethylazanium
CID 141487817
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280

Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-(4,4,4-trimethoxybutyl)azanium chloride?
The IUPAC name of dodecyl-dimethyl-(4,4,4-trimethoxybutyl)azanium chloride (CID 159306426) is dodecyl-dimethyl-(4,4,4-trimethoxybutyl)azanium chloride.
What is the SMILES notation for dodecyl-dimethyl-(4,4,4-trimethoxybutyl)azanium chloride?
The canonical SMILES for dodecyl-dimethyl-(4,4,4-trimethoxybutyl)azanium chloride is CCCCCCCCCCCC[N+](C)(C)CCCC(OC)(OC)OC.[Cl-].
What is the InChIKey of dodecyl-dimethyl-(4,4,4-trimethoxybutyl)azanium chloride?
The InChIKey is RDQLZCJOJUXKTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H46NO3.ClH/c1-7-8-9-10-11-12-13-14-15-16-19-22(2,3)20-17-18-21(23-4,24-5)25-6;/h7-20H2,1-6H3;1H/q+1;/p-1.
What are the key properties of dodecyl-dimethyl-(4,4,4-trimethoxybutyl)azanium chloride?
dodecyl-dimethyl-(4,4,4-trimethoxybutyl)azanium chloride has a molecular weight of 396.06 g/mol, XLogP of 2.36, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-(4,4,4-trimethoxybutyl)azanium chloride is sourced from PubChem (CID 159306426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).