3-chloropropyl(trihexyl)azanium

C21H45ClN+ — CID 139954200

IUPAC3-chloropropyl(trihexyl)azanium
SMILESCCCCCC[N+](CCCCl)(CCCCCC)CCCCCC
InChIInChI=1S/C21H45ClN/c1-4-7-10-13-18-23(21-16-17-22,19-14-11-8-5-2)20-15-12-9-6-3/h4-21H2,1-3H3/q+1
InChIKeyOSPLMGYYYNXNQR-UHFFFAOYSA-N
MW347.05 g/mol
LogP7.17
Rot. Bonds18

About 3-chloropropyl(trihexyl)azanium

3-chloropropyl(trihexyl)azanium (PubChem CID 139954200) has the molecular formula C21H45ClN+ and a molecular weight of 347.05 g/mol. Its IUPAC name is 3-chloropropyl(trihexyl)azanium.

Molecular Properties

Compound Name3-chloropropyl(trihexyl)azanium
PubChem CID139954200
Molecular FormulaC21H45ClN+
Molecular Weight347.05 g/mol
Exact Mass346.32
IUPAC Name3-chloropropyl(trihexyl)azanium
SMILESCCCCCC[N+](CCCCl)(CCCCCC)CCCCCC
InChIInChI=1S/C21H45ClN/c1-4-7-10-13-18-23(21-16-17-22,19-14-11-8-5-2)20-15-12-9-6-3/h4-21H2,1-3H3/q+1
InChIKeyOSPLMGYYYNXNQR-UHFFFAOYSA-N
XLogP7.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.05
LogP ≤ 57.17
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

butyl-(3-chloropropyl)-dihexylazanium iodide
CID 139955210
octyl-tri(pentadecyl)azanium
CID 87809127
trihexyl(nonyl)azanium
CID 87777679
dodecyl(triheptyl)azanium
CID 12049151
tri(heptadecyl)-octylazanium
CID 87809516
pentyl-tri(tridecyl)azanium
CID 87897500
decyl-tri(undecyl)azanium
CID 87810629
octadecyl-tri(undecyl)azanium
CID 87811974
hexadecyl(trihexyl)azanium
CID 19021069
heptyl-tri(undecyl)azanium
CID 87808112
tridodecyl(pentadecyl)azanium
CID 87808406
tetradecyl-tri(tridecyl)azanium
CID 87805804

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl(trihexyl)azanium?
The IUPAC name of 3-chloropropyl(trihexyl)azanium (CID 139954200) is 3-chloropropyl(trihexyl)azanium.
What is the SMILES notation for 3-chloropropyl(trihexyl)azanium?
The canonical SMILES for 3-chloropropyl(trihexyl)azanium is CCCCCC[N+](CCCCl)(CCCCCC)CCCCCC.
What is the InChIKey of 3-chloropropyl(trihexyl)azanium?
The InChIKey is OSPLMGYYYNXNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45ClN/c1-4-7-10-13-18-23(21-16-17-22,19-14-11-8-5-2)20-15-12-9-6-3/h4-21H2,1-3H3/q+1.
What are the key properties of 3-chloropropyl(trihexyl)azanium?
3-chloropropyl(trihexyl)azanium has a molecular weight of 347.05 g/mol, XLogP of 7.17, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl(trihexyl)azanium is sourced from PubChem (CID 139954200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).