chloromethyl-dimethyl-tridecylazanium

C16H35ClN+ — CID 139952522

IUPACchloromethyl-dimethyl-tridecylazanium
SMILESCCCCCCCCCCCCC[N+](C)(C)CCl
InChIInChI=1S/C16H35ClN/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(2,3)16-17/h4-16H2,1-3H3/q+1
InChIKeyLOZXNCRIIWUMSJ-UHFFFAOYSA-N
MW276.92 g/mol
LogP5.57
Rot. Bonds13

About chloromethyl-dimethyl-tridecylazanium

chloromethyl-dimethyl-tridecylazanium (PubChem CID 139952522) has the molecular formula C16H35ClN+ and a molecular weight of 276.92 g/mol. Its IUPAC name is chloromethyl-dimethyl-tridecylazanium.

Molecular Properties

Compound Namechloromethyl-dimethyl-tridecylazanium
PubChem CID139952522
Molecular FormulaC16H35ClN+
Molecular Weight276.92 g/mol
Exact Mass276.25
IUPAC Namechloromethyl-dimethyl-tridecylazanium
SMILESCCCCCCCCCCCCC[N+](C)(C)CCl
InChIInChI=1S/C16H35ClN/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(2,3)16-17/h4-16H2,1-3H3/q+1
InChIKeyLOZXNCRIIWUMSJ-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.92
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

chloromethyl-dimethyl-nonylazanium bromide
CID 139953693
heptyl-dimethyl-undecylazanium
CID 122480849
dodecyl-dimethyl-undecylazanium
CID 21491028
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
decyl-heptadecyl-dimethylazanium
CID 22158969
decyl-[5-[decyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 12958282
dimethyl-pentyl-tridecylazanium
CID 160884159

Frequently Asked Questions

What is the IUPAC name of chloromethyl-dimethyl-tridecylazanium?
The IUPAC name of chloromethyl-dimethyl-tridecylazanium (CID 139952522) is chloromethyl-dimethyl-tridecylazanium.
What is the SMILES notation for chloromethyl-dimethyl-tridecylazanium?
The canonical SMILES for chloromethyl-dimethyl-tridecylazanium is CCCCCCCCCCCCC[N+](C)(C)CCl.
What is the InChIKey of chloromethyl-dimethyl-tridecylazanium?
The InChIKey is LOZXNCRIIWUMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35ClN/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(2,3)16-17/h4-16H2,1-3H3/q+1.
What are the key properties of chloromethyl-dimethyl-tridecylazanium?
chloromethyl-dimethyl-tridecylazanium has a molecular weight of 276.92 g/mol, XLogP of 5.57, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl-dimethyl-tridecylazanium is sourced from PubChem (CID 139952522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).