2-methyl-1-propyl-1H-imidazol-1-ium iodide

C7H13IN2 — CID 66825902

IUPAC2-methyl-1-propyl-1H-imidazol-1-ium iodide
SMILESCCC[NH+]1C=CN=C1C.[I-]
InChIInChI=1S/C7H12N2.HI/c1-3-5-9-6-4-8-7(9)2;/h4,6H,3,5H2,1-2H3;1H
InChIKeyKQNVWRXGMSYLDH-UHFFFAOYSA-N
MW252.10 g/mol
LogP-2.81
Rot. Bonds2

About 2-methyl-1-propyl-1H-imidazol-1-ium iodide

2-methyl-1-propyl-1H-imidazol-1-ium iodide (PubChem CID 66825902) has the molecular formula C7H13IN2 and a molecular weight of 252.10 g/mol. Its IUPAC name is 2-methyl-1-propyl-1H-imidazol-1-ium iodide.

Molecular Properties

Compound Name2-methyl-1-propyl-1H-imidazol-1-ium iodide
PubChem CID66825902
Molecular FormulaC7H13IN2
Molecular Weight252.10 g/mol
Exact Mass252.01
IUPAC Name2-methyl-1-propyl-1H-imidazol-1-ium iodide
SMILESCCC[NH+]1C=CN=C1C.[I-]
InChIInChI=1S/C7H12N2.HI/c1-3-5-9-6-4-8-7(9)2;/h4,6H,3,5H2,1-2H3;1H
InChIKeyKQNVWRXGMSYLDH-UHFFFAOYSA-N
XLogP-2.81
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.10
LogP ≤ 5-2.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dimethylimidazolium chloride
CID 66809752
3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium
CID 17821438
1-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-1-ium chloride
CID 20095166
1,2,3-trimethyl-1H-imidazole-1,3-diium
CID 20652611
1-butyl-1H-imidazol-1-ium iodide
CID 21977611
3-methyl-1-propyl-1H-imidazole-1,3-diium
CID 22088709
1,2-diethyl-1H-imidazol-1-ium tetrafluoroborate
CID 23023246
1-propyl-1H-imidazol-1-ium iodide
CID 23069668
1-methanidyl-2-methyl-1H-imidazol-1-ium
CID 57868272
1-methanidyl-2-propan-2-yl-1H-imidazol-1-ium
CID 59401491
1-butyl-2-methyl-1H-imidazol-1-ium chloride
CID 66619869
2-ethyl-1-methyl-1H-imidazol-1-ium bromide
CID 66639976

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propyl-1H-imidazol-1-ium iodide?
The IUPAC name of 2-methyl-1-propyl-1H-imidazol-1-ium iodide (CID 66825902) is 2-methyl-1-propyl-1H-imidazol-1-ium iodide.
What is the SMILES notation for 2-methyl-1-propyl-1H-imidazol-1-ium iodide?
The canonical SMILES for 2-methyl-1-propyl-1H-imidazol-1-ium iodide is CCC[NH+]1C=CN=C1C.[I-].
What is the InChIKey of 2-methyl-1-propyl-1H-imidazol-1-ium iodide?
The InChIKey is KQNVWRXGMSYLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.HI/c1-3-5-9-6-4-8-7(9)2;/h4,6H,3,5H2,1-2H3;1H.
What are the key properties of 2-methyl-1-propyl-1H-imidazol-1-ium iodide?
2-methyl-1-propyl-1H-imidazol-1-ium iodide has a molecular weight of 252.10 g/mol, XLogP of -2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propyl-1H-imidazol-1-ium iodide is sourced from PubChem (CID 66825902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).