4-chlorobutyl-heptyl-dimethylazanium

C13H29ClN+ — CID 54088244

IUPAC4-chlorobutyl-heptyl-dimethylazanium
SMILESCCCCCCC[N+](C)(C)CCCCCl
InChIInChI=1S/C13H29ClN/c1-4-5-6-7-9-12-15(2,3)13-10-8-11-14/h4-13H2,1-3H3/q+1
InChIKeyMRZYVBHJCWPCFM-UHFFFAOYSA-N
MW234.83 g/mol
LogP4.05
Rot. Bonds10

About 4-chlorobutyl-heptyl-dimethylazanium

4-chlorobutyl-heptyl-dimethylazanium (PubChem CID 54088244) has the molecular formula C13H29ClN+ and a molecular weight of 234.83 g/mol. Its IUPAC name is 4-chlorobutyl-heptyl-dimethylazanium.

Molecular Properties

Compound Name4-chlorobutyl-heptyl-dimethylazanium
PubChem CID54088244
Molecular FormulaC13H29ClN+
Molecular Weight234.83 g/mol
Exact Mass234.20
IUPAC Name4-chlorobutyl-heptyl-dimethylazanium
SMILESCCCCCCC[N+](C)(C)CCCCCl
InChIInChI=1S/C13H29ClN/c1-4-5-6-7-9-12-15(2,3)13-10-8-11-14/h4-13H2,1-3H3/q+1
InChIKeyMRZYVBHJCWPCFM-UHFFFAOYSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.83
LogP ≤ 54.05
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-chlorobutyl-dimethyl-octylazanium bromide
CID 139953397
3-chloropropyl-dimethyl-octylazanium iodide
CID 139953735
2-chloroethyl-dimethyl-undecylazanium chloride
CID 139953575
2-chloroethyl-decyl-dimethylazanium bromide
CID 139952688
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
decyl-dimethyl-tetradecylazanium
CID 13075680
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
dodecyl-dimethyl-undecylazanium
CID 21491028

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl-heptyl-dimethylazanium?
The IUPAC name of 4-chlorobutyl-heptyl-dimethylazanium (CID 54088244) is 4-chlorobutyl-heptyl-dimethylazanium.
What is the SMILES notation for 4-chlorobutyl-heptyl-dimethylazanium?
The canonical SMILES for 4-chlorobutyl-heptyl-dimethylazanium is CCCCCCC[N+](C)(C)CCCCCl.
What is the InChIKey of 4-chlorobutyl-heptyl-dimethylazanium?
The InChIKey is MRZYVBHJCWPCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29ClN/c1-4-5-6-7-9-12-15(2,3)13-10-8-11-14/h4-13H2,1-3H3/q+1.
What are the key properties of 4-chlorobutyl-heptyl-dimethylazanium?
4-chlorobutyl-heptyl-dimethylazanium has a molecular weight of 234.83 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl-heptyl-dimethylazanium is sourced from PubChem (CID 54088244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).