13,13-diethoxytetradecyl-dimethyl-octadecylazanium chloride

C38H80ClNO2 — CID 172836062

IUPAC13,13-diethoxytetradecyl-dimethyl-octadecylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCC(C)(OCC)OCC.[Cl-]
InChIInChI=1S/C38H80NO2.ClH/c1-7-10-11-12-13-14-15-16-17-18-19-21-24-27-30-33-36-39(5,6)37-34-31-28-25-22-20-23-26-29-32-35-38(4,40-8-2)41-9-3;/h7-37H2,1-6H3;1H/q+1;/p-1
InChIKeyWDZJNLKBLKQMSF-UHFFFAOYSA-M
MW618.52 g/mol
LogP9.41
Rot. Bonds34

About 13,13-diethoxytetradecyl-dimethyl-octadecylazanium chloride

13,13-diethoxytetradecyl-dimethyl-octadecylazanium chloride (PubChem CID 172836062) has the molecular formula C38H80ClNO2 and a molecular weight of 618.52 g/mol. Its IUPAC name is 13,13-diethoxytetradecyl-dimethyl-octadecylazanium chloride.

Molecular Properties

Compound Name13,13-diethoxytetradecyl-dimethyl-octadecylazanium chloride
PubChem CID172836062
Molecular FormulaC38H80ClNO2
Molecular Weight618.52 g/mol
Exact Mass617.59
IUPAC Name13,13-diethoxytetradecyl-dimethyl-octadecylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCC(C)(OCC)OCC.[Cl-]
InChIInChI=1S/C38H80NO2.ClH/c1-7-10-11-12-13-14-15-16-17-18-19-21-24-27-30-33-36-39(5,6)37-34-31-28-25-22-20-23-26-29-32-35-38(4,40-8-2)41-9-3;/h7-37H2,1-6H3;1H/q+1;/p-1
InChIKeyWDZJNLKBLKQMSF-UHFFFAOYSA-M
XLogP9.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.52
LogP ≤ 59.41
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,2-diethoxynonane
CID 89439020
6,6-dimethoxyheptyl-dimethyl-octadecylazanium
CID 54467636
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
heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 175704870
hexatriacontyl-hexyl-dimethylazanium
CID 141487817
heptyl-dimethyl-undecylazanium
CID 122480849
dodecyl-dimethyl-undecylazanium
CID 21491028
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787

Frequently Asked Questions

What is the IUPAC name of 13,13-diethoxytetradecyl-dimethyl-octadecylazanium chloride?
The IUPAC name of 13,13-diethoxytetradecyl-dimethyl-octadecylazanium chloride (CID 172836062) is 13,13-diethoxytetradecyl-dimethyl-octadecylazanium chloride.
What is the SMILES notation for 13,13-diethoxytetradecyl-dimethyl-octadecylazanium chloride?
The canonical SMILES for 13,13-diethoxytetradecyl-dimethyl-octadecylazanium chloride is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCC(C)(OCC)OCC.[Cl-].
What is the InChIKey of 13,13-diethoxytetradecyl-dimethyl-octadecylazanium chloride?
The InChIKey is WDZJNLKBLKQMSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H80NO2.ClH/c1-7-10-11-12-13-14-15-16-17-18-19-21-24-27-30-33-36-39(5,6)37-34-31-28-25-22-20-23-26-29-32-35-38(4,40-8-2)41-9-3;/h7-37H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 13,13-diethoxytetradecyl-dimethyl-octadecylazanium chloride?
13,13-diethoxytetradecyl-dimethyl-octadecylazanium chloride has a molecular weight of 618.52 g/mol, XLogP of 9.41, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-diethoxytetradecyl-dimethyl-octadecylazanium chloride is sourced from PubChem (CID 172836062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).