dodecyl-methyl-(oxiran-2-ylmethyl)-tetradecylazanium chloride

C30H62ClNO — CID 174322238

IUPACdodecyl-methyl-(oxiran-2-ylmethyl)-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CC1CO1.[Cl-]
InChIInChI=1S/C30H62NO.ClH/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-31(3,28-30-29-32-30)26-24-22-20-18-15-13-11-9-7-5-2;/h30H,4-29H2,1-3H3;1H/q+1;/p-1
InChIKeyZTTVZJMUBWNLPG-UHFFFAOYSA-M
MW488.29 g/mol
LogP6.46
Rot. Bonds26

About dodecyl-methyl-(oxiran-2-ylmethyl)-tetradecylazanium chloride

dodecyl-methyl-(oxiran-2-ylmethyl)-tetradecylazanium chloride (PubChem CID 174322238) has the molecular formula C30H62ClNO and a molecular weight of 488.29 g/mol. Its IUPAC name is dodecyl-methyl-(oxiran-2-ylmethyl)-tetradecylazanium chloride.

Molecular Properties

Compound Namedodecyl-methyl-(oxiran-2-ylmethyl)-tetradecylazanium chloride
PubChem CID174322238
Molecular FormulaC30H62ClNO
Molecular Weight488.29 g/mol
Exact Mass487.45
IUPAC Namedodecyl-methyl-(oxiran-2-ylmethyl)-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CC1CO1.[Cl-]
InChIInChI=1S/C30H62NO.ClH/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-31(3,28-30-29-32-30)26-24-22-20-18-15-13-11-9-7-5-2;/h30H,4-29H2,1-3H3;1H/q+1;/p-1
InChIKeyZTTVZJMUBWNLPG-UHFFFAOYSA-M
XLogP6.46
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.29
LogP ≤ 56.46
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium chloride
CID 57483147
butyl-methyl-bis(oxiran-2-ylmethyl)azanium iodide
CID 88835629
didecyl-methyl-[2-(oxiran-2-yl)ethyl]azanium
CID 19839222
dodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium
CID 174335727
methyl(trioctyl)azanium;chloride;hydrochloride
CID 172818491
heptadecyl-dihexadecyl-methylazanium
CID 174998798
decyl-heptyl-hexyl-methylazanium
CID 87904248
dihexyl-methyl-pentylazanium
CID 23534989
docosyl-diethyl-methylazanium chloride
CID 87975854
butyl-dodecyl-methyl-octylazanium
CID 71382086
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
methyl-tri(nonyl)azanium iodide
CID 88652767

Frequently Asked Questions

What is the IUPAC name of dodecyl-methyl-(oxiran-2-ylmethyl)-tetradecylazanium chloride?
The IUPAC name of dodecyl-methyl-(oxiran-2-ylmethyl)-tetradecylazanium chloride (CID 174322238) is dodecyl-methyl-(oxiran-2-ylmethyl)-tetradecylazanium chloride.
What is the SMILES notation for dodecyl-methyl-(oxiran-2-ylmethyl)-tetradecylazanium chloride?
The canonical SMILES for dodecyl-methyl-(oxiran-2-ylmethyl)-tetradecylazanium chloride is CCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CC1CO1.[Cl-].
What is the InChIKey of dodecyl-methyl-(oxiran-2-ylmethyl)-tetradecylazanium chloride?
The InChIKey is ZTTVZJMUBWNLPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H62NO.ClH/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-31(3,28-30-29-32-30)26-24-22-20-18-15-13-11-9-7-5-2;/h30H,4-29H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dodecyl-methyl-(oxiran-2-ylmethyl)-tetradecylazanium chloride?
dodecyl-methyl-(oxiran-2-ylmethyl)-tetradecylazanium chloride has a molecular weight of 488.29 g/mol, XLogP of 6.46, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-methyl-(oxiran-2-ylmethyl)-tetradecylazanium chloride is sourced from PubChem (CID 174322238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).