1-methyl-3-propylimidazol-1-ium iodide

C7H13IN2 — CID 12971008

IUPAC1-methyl-3-propylimidazol-1-ium iodide
SMILESCCCn1cc[n+](C)c1.[I-]
InChIInChI=1S/C7H13N2.HI/c1-3-4-9-6-5-8(2)7-9;/h5-7H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyIVCMUVGRRDWTDK-UHFFFAOYSA-M
MW252.10 g/mol
LogP-2.27
Rot. Bonds2

About 1-methyl-3-propylimidazol-1-ium iodide

1-methyl-3-propylimidazol-1-ium iodide (PubChem CID 12971008) has the molecular formula C7H13IN2 and a molecular weight of 252.10 g/mol. Its IUPAC name is 1-methyl-3-propylimidazol-1-ium iodide.

Molecular Properties

Compound Name1-methyl-3-propylimidazol-1-ium iodide
PubChem CID12971008
Molecular FormulaC7H13IN2
Molecular Weight252.10 g/mol
Exact Mass252.01
IUPAC Name1-methyl-3-propylimidazol-1-ium iodide
SMILESCCCn1cc[n+](C)c1.[I-]
InChIInChI=1S/C7H13N2.HI/c1-3-4-9-6-5-8(2)7-9;/h5-7H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyIVCMUVGRRDWTDK-UHFFFAOYSA-M
XLogP-2.27
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.10
LogP ≤ 5-2.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-propylimidazol-1-ium;hydrofluoride
CID 175047022
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate
CID 175511800
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-butyl-3-methylimidazol-3-ium;chloroplatinum
CID 175008486
1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
CID 11245926
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propylimidazol-1-ium iodide?
The IUPAC name of 1-methyl-3-propylimidazol-1-ium iodide (CID 12971008) is 1-methyl-3-propylimidazol-1-ium iodide.
What is the SMILES notation for 1-methyl-3-propylimidazol-1-ium iodide?
The canonical SMILES for 1-methyl-3-propylimidazol-1-ium iodide is CCCn1cc[n+](C)c1.[I-].
What is the InChIKey of 1-methyl-3-propylimidazol-1-ium iodide?
The InChIKey is IVCMUVGRRDWTDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2.HI/c1-3-4-9-6-5-8(2)7-9;/h5-7H,3-4H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-3-propylimidazol-1-ium iodide?
1-methyl-3-propylimidazol-1-ium iodide has a molecular weight of 252.10 g/mol, XLogP of -2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propylimidazol-1-ium iodide is sourced from PubChem (CID 12971008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).