1,2-dimethyl-4-(3-propyloctyl)-1H-imidazol-1-ium iodide

C16H31IN2 — CID 67243333

IUPAC1,2-dimethyl-4-(3-propyloctyl)-1H-imidazol-1-ium iodide
SMILESCCCCCC(CCC)CCC1=C[NH+](C)C(C)=N1.[I-]
InChIInChI=1S/C16H30N2.HI/c1-5-7-8-10-15(9-6-2)11-12-16-13-18(4)14(3)17-16;/h13,15H,5-12H2,1-4H3;1H
InChIKeyPRTXJIRAEGSRHH-UHFFFAOYSA-N
MW378.34 g/mol
LogP0.56
Rot. Bonds9

About 1,2-dimethyl-4-(3-propyloctyl)-1H-imidazol-1-ium iodide

1,2-dimethyl-4-(3-propyloctyl)-1H-imidazol-1-ium iodide (PubChem CID 67243333) has the molecular formula C16H31IN2 and a molecular weight of 378.34 g/mol. Its IUPAC name is 1,2-dimethyl-4-(3-propyloctyl)-1H-imidazol-1-ium iodide.

Molecular Properties

Compound Name1,2-dimethyl-4-(3-propyloctyl)-1H-imidazol-1-ium iodide
PubChem CID67243333
Molecular FormulaC16H31IN2
Molecular Weight378.34 g/mol
Exact Mass378.15
IUPAC Name1,2-dimethyl-4-(3-propyloctyl)-1H-imidazol-1-ium iodide
SMILESCCCCCC(CCC)CCC1=C[NH+](C)C(C)=N1.[I-]
InChIInChI=1S/C16H30N2.HI/c1-5-7-8-10-15(9-6-2)11-12-16-13-18(4)14(3)17-16;/h13,15H,5-12H2,1-4H3;1H
InChIKeyPRTXJIRAEGSRHH-UHFFFAOYSA-N
XLogP0.56
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-hexadecyl-1,2-dimethyl-1H-imidazol-1-ium bromide
CID 68807986
4-hexyl-1,2-dimethyl-1H-imidazol-1-ium
CID 148547557
iodanium 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium
CID 160724520

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-(3-propyloctyl)-1H-imidazol-1-ium iodide?
The IUPAC name of 1,2-dimethyl-4-(3-propyloctyl)-1H-imidazol-1-ium iodide (CID 67243333) is 1,2-dimethyl-4-(3-propyloctyl)-1H-imidazol-1-ium iodide.
What is the SMILES notation for 1,2-dimethyl-4-(3-propyloctyl)-1H-imidazol-1-ium iodide?
The canonical SMILES for 1,2-dimethyl-4-(3-propyloctyl)-1H-imidazol-1-ium iodide is CCCCCC(CCC)CCC1=C[NH+](C)C(C)=N1.[I-].
What is the InChIKey of 1,2-dimethyl-4-(3-propyloctyl)-1H-imidazol-1-ium iodide?
The InChIKey is PRTXJIRAEGSRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2.HI/c1-5-7-8-10-15(9-6-2)11-12-16-13-18(4)14(3)17-16;/h13,15H,5-12H2,1-4H3;1H.
What are the key properties of 1,2-dimethyl-4-(3-propyloctyl)-1H-imidazol-1-ium iodide?
1,2-dimethyl-4-(3-propyloctyl)-1H-imidazol-1-ium iodide has a molecular weight of 378.34 g/mol, XLogP of 0.56, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-(3-propyloctyl)-1H-imidazol-1-ium iodide is sourced from PubChem (CID 67243333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).