3-iodopropyl-dimethyl-octadecylazanium

C23H49IN+ — CID 155766197

IUPAC3-iodopropyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCI
InChIInChI=1S/C23H49IN/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(2,3)23-20-21-24/h4-23H2,1-3H3/q+1
InChIKeyPJHYEQRKHVNCEX-UHFFFAOYSA-N
MW466.56 g/mol
LogP8.15
Rot. Bonds20

About 3-iodopropyl-dimethyl-octadecylazanium

3-iodopropyl-dimethyl-octadecylazanium (PubChem CID 155766197) has the molecular formula C23H49IN+ and a molecular weight of 466.56 g/mol. Its IUPAC name is 3-iodopropyl-dimethyl-octadecylazanium.

Molecular Properties

Compound Name3-iodopropyl-dimethyl-octadecylazanium
PubChem CID155766197
Molecular FormulaC23H49IN+
Molecular Weight466.56 g/mol
Exact Mass466.29
IUPAC Name3-iodopropyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCI
InChIInChI=1S/C23H49IN/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(2,3)23-20-21-24/h4-23H2,1-3H3/q+1
InChIKeyPJHYEQRKHVNCEX-UHFFFAOYSA-N
XLogP8.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 58.15
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

dodecyl-dimethyl-undecylazanium
CID 21491028
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
heptyl-dimethyl-undecylazanium
CID 122480849
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
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413

Frequently Asked Questions

What is the IUPAC name of 3-iodopropyl-dimethyl-octadecylazanium?
The IUPAC name of 3-iodopropyl-dimethyl-octadecylazanium (CID 155766197) is 3-iodopropyl-dimethyl-octadecylazanium.
What is the SMILES notation for 3-iodopropyl-dimethyl-octadecylazanium?
The canonical SMILES for 3-iodopropyl-dimethyl-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCI.
What is the InChIKey of 3-iodopropyl-dimethyl-octadecylazanium?
The InChIKey is PJHYEQRKHVNCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49IN/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(2,3)23-20-21-24/h4-23H2,1-3H3/q+1.
What are the key properties of 3-iodopropyl-dimethyl-octadecylazanium?
3-iodopropyl-dimethyl-octadecylazanium has a molecular weight of 466.56 g/mol, XLogP of 8.15, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodopropyl-dimethyl-octadecylazanium is sourced from PubChem (CID 155766197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).