3-chloropropyl-dimethyl-octylazanium iodide

C13H29ClIN — CID 139953735

IUPAC3-chloropropyl-dimethyl-octylazanium iodide
SMILESCCCCCCCC[N+](C)(C)CCCCl.[I-]
InChIInChI=1S/C13H29ClN.HI/c1-4-5-6-7-8-9-12-15(2,3)13-10-11-14;/h4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyQBCZIRXUICUKOJ-UHFFFAOYSA-M
MW361.74 g/mol
LogP1.06
Rot. Bonds10

About 3-chloropropyl-dimethyl-octylazanium iodide

3-chloropropyl-dimethyl-octylazanium iodide (PubChem CID 139953735) has the molecular formula C13H29ClIN and a molecular weight of 361.74 g/mol. Its IUPAC name is 3-chloropropyl-dimethyl-octylazanium iodide.

Molecular Properties

Compound Name3-chloropropyl-dimethyl-octylazanium iodide
PubChem CID139953735
Molecular FormulaC13H29ClIN
Molecular Weight361.74 g/mol
Exact Mass361.10
IUPAC Name3-chloropropyl-dimethyl-octylazanium iodide
SMILESCCCCCCCC[N+](C)(C)CCCCl.[I-]
InChIInChI=1S/C13H29ClN.HI/c1-4-5-6-7-8-9-12-15(2,3)13-10-11-14;/h4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyQBCZIRXUICUKOJ-UHFFFAOYSA-M
XLogP1.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 51.06
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-chlorobutyl-heptyl-dimethylazanium
CID 54088244
4-chlorobutyl-dimethyl-octylazanium bromide
CID 139953397
2-chloroethyl-dimethyl-undecylazanium chloride
CID 139953575
2-chloroethyl-decyl-dimethylazanium bromide
CID 139952688
butyl-dodecyl-dimethylazanium iodide
CID 10524862
decyl-heptadecyl-dimethylazanium
CID 22158969
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
decyl-dimethyl-tetradecylazanium
CID 13075680

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl-dimethyl-octylazanium iodide?
The IUPAC name of 3-chloropropyl-dimethyl-octylazanium iodide (CID 139953735) is 3-chloropropyl-dimethyl-octylazanium iodide.
What is the SMILES notation for 3-chloropropyl-dimethyl-octylazanium iodide?
The canonical SMILES for 3-chloropropyl-dimethyl-octylazanium iodide is CCCCCCCC[N+](C)(C)CCCCl.[I-].
What is the InChIKey of 3-chloropropyl-dimethyl-octylazanium iodide?
The InChIKey is QBCZIRXUICUKOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H29ClN.HI/c1-4-5-6-7-8-9-12-15(2,3)13-10-11-14;/h4-13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-chloropropyl-dimethyl-octylazanium iodide?
3-chloropropyl-dimethyl-octylazanium iodide has a molecular weight of 361.74 g/mol, XLogP of 1.06, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl-dimethyl-octylazanium iodide is sourced from PubChem (CID 139953735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).