4,5-dichloro-1-hexyl-3-methylimidazol-3-ium iodide

C10H17Cl2IN2 — CID 87575463

IUPAC4,5-dichloro-1-hexyl-3-methylimidazol-3-ium iodide
SMILESCCCCCCn1c[n+](C)c(Cl)c1Cl.[I-]
InChIInChI=1S/C10H17Cl2N2.HI/c1-3-4-5-6-7-14-8-13(2)9(11)10(14)12;/h8H,3-7H2,1-2H3;1H/q+1;/p-1
InChIKeyQQOAUHLCAQJGGU-UHFFFAOYSA-M
MW363.07 g/mol
LogP0.20
Rot. Bonds5

About 4,5-dichloro-1-hexyl-3-methylimidazol-3-ium iodide

4,5-dichloro-1-hexyl-3-methylimidazol-3-ium iodide (PubChem CID 87575463) has the molecular formula C10H17Cl2IN2 and a molecular weight of 363.07 g/mol. Its IUPAC name is 4,5-dichloro-1-hexyl-3-methylimidazol-3-ium iodide.

Molecular Properties

Compound Name4,5-dichloro-1-hexyl-3-methylimidazol-3-ium iodide
PubChem CID87575463
Molecular FormulaC10H17Cl2IN2
Molecular Weight363.07 g/mol
Exact Mass361.98
IUPAC Name4,5-dichloro-1-hexyl-3-methylimidazol-3-ium iodide
SMILESCCCCCCn1c[n+](C)c(Cl)c1Cl.[I-]
InChIInChI=1S/C10H17Cl2N2.HI/c1-3-4-5-6-7-14-8-13(2)9(11)10(14)12;/h8H,3-7H2,1-2H3;1H/q+1;/p-1
InChIKeyQQOAUHLCAQJGGU-UHFFFAOYSA-M
XLogP0.20
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.07
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4,5-dichloro-1-hexyl-3-methylimidazol-3-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-4,5-dichloro-3-methylimidazol-3-ium;tetrachloroalumanuide
CID 90169358
1-docosyl-3-methylbenzimidazol-3-ium bromide
CID 118561126
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
2-heptadecyl-1-methyl-3-pentadecylimidazol-1-ium
CID 87807289
1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium
CID 87807119
2-decyl-1-methyl-3-undecylimidazol-1-ium
CID 87809509
2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium
CID 87806315
1-heptyl-3-methyl-2-octylimidazol-3-ium
CID 87810602
1-methyl-3-nonyl-2-undecylimidazol-1-ium
CID 87809117
2-hexyl-1-methyl-3-undecylimidazol-1-ium
CID 87807929
1-dodecyl-3-methyl-2-octylimidazol-3-ium
CID 87810442
2-decyl-1-hexadecyl-3-methylimidazol-3-ium
CID 87806952

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1-hexyl-3-methylimidazol-3-ium iodide?
The IUPAC name of 4,5-dichloro-1-hexyl-3-methylimidazol-3-ium iodide (CID 87575463) is 4,5-dichloro-1-hexyl-3-methylimidazol-3-ium iodide.
What is the SMILES notation for 4,5-dichloro-1-hexyl-3-methylimidazol-3-ium iodide?
The canonical SMILES for 4,5-dichloro-1-hexyl-3-methylimidazol-3-ium iodide is CCCCCCn1c[n+](C)c(Cl)c1Cl.[I-].
What is the InChIKey of 4,5-dichloro-1-hexyl-3-methylimidazol-3-ium iodide?
The InChIKey is QQOAUHLCAQJGGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17Cl2N2.HI/c1-3-4-5-6-7-14-8-13(2)9(11)10(14)12;/h8H,3-7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4,5-dichloro-1-hexyl-3-methylimidazol-3-ium iodide?
4,5-dichloro-1-hexyl-3-methylimidazol-3-ium iodide has a molecular weight of 363.07 g/mol, XLogP of 0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-1-hexyl-3-methylimidazol-3-ium iodide is sourced from PubChem (CID 87575463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).