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

C7H15IN2+2 — CID 157072004

IUPACiodanium 2-methyl-1-propyl-1H-imidazol-1-ium
SMILESCCC[NH+]1C=CN=C1C.[IH2+]
InChIInChI=1S/C7H12N2.H2I/c1-3-5-9-6-4-8-7(9)2;/h4,6H,3,5H2,1-2H3;1H2/q;+1/p+1
InChIKeyNWYYSMDFPXYOQR-UHFFFAOYSA-O
MW254.11 g/mol
LogP-3.35
Rot. Bonds2

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

iodanium 2-methyl-1-propyl-1H-imidazol-1-ium (PubChem CID 157072004) has the molecular formula C7H15IN2+2 and a molecular weight of 254.11 g/mol. Its IUPAC name is iodanium 2-methyl-1-propyl-1H-imidazol-1-ium.

Molecular Properties

Compound Nameiodanium 2-methyl-1-propyl-1H-imidazol-1-ium
PubChem CID157072004
Molecular FormulaC7H15IN2+2
Molecular Weight254.11 g/mol
Exact Mass254.03
IUPAC Nameiodanium 2-methyl-1-propyl-1H-imidazol-1-ium
SMILESCCC[NH+]1C=CN=C1C.[IH2+]
InChIInChI=1S/C7H12N2.H2I/c1-3-5-9-6-4-8-7(9)2;/h4,6H,3,5H2,1-2H3;1H2/q;+1/p+1
InChIKeyNWYYSMDFPXYOQR-UHFFFAOYSA-O
XLogP-3.35
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.11
LogP ≤ 5-3.35
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 iodanium 2-methyl-1-propyl-1H-imidazol-1-ium?
The IUPAC name of iodanium 2-methyl-1-propyl-1H-imidazol-1-ium (CID 157072004) is iodanium 2-methyl-1-propyl-1H-imidazol-1-ium.
What is the SMILES notation for iodanium 2-methyl-1-propyl-1H-imidazol-1-ium?
The canonical SMILES for iodanium 2-methyl-1-propyl-1H-imidazol-1-ium is CCC[NH+]1C=CN=C1C.[IH2+].
What is the InChIKey of iodanium 2-methyl-1-propyl-1H-imidazol-1-ium?
The InChIKey is NWYYSMDFPXYOQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2.H2I/c1-3-5-9-6-4-8-7(9)2;/h4,6H,3,5H2,1-2H3;1H2/q;+1/p+1.
What are the key properties of iodanium 2-methyl-1-propyl-1H-imidazol-1-ium?
iodanium 2-methyl-1-propyl-1H-imidazol-1-ium has a molecular weight of 254.11 g/mol, XLogP of -3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iodanium 2-methyl-1-propyl-1H-imidazol-1-ium is sourced from PubChem (CID 157072004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).