1-methylidene-4,5-dihydroimidazol-1-ium

C4H7N2+ — CID 91425446

IUPAC1-methylidene-4,5-dihydroimidazol-1-ium
SMILESC=[N+]1C=NCC1
InChIInChI=1S/C4H7N2/c1-6-3-2-5-4-6/h4H,1-3H2/q+1
InChIKeyPRSHVRFZCNBSHZ-UHFFFAOYSA-N
MW83.11 g/mol
LogP-0.26
Rot. Bonds

About 1-methylidene-4,5-dihydroimidazol-1-ium

1-methylidene-4,5-dihydroimidazol-1-ium (PubChem CID 91425446) has the molecular formula C4H7N2+ and a molecular weight of 83.11 g/mol. Its IUPAC name is 1-methylidene-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1-methylidene-4,5-dihydroimidazol-1-ium
PubChem CID91425446
Molecular FormulaC4H7N2+
Molecular Weight83.11 g/mol
Exact Mass83.06
IUPAC Name1-methylidene-4,5-dihydroimidazol-1-ium
SMILESC=[N+]1C=NCC1
InChIInChI=1S/C4H7N2/c1-6-3-2-5-4-6/h4H,1-3H2/q+1
InChIKeyPRSHVRFZCNBSHZ-UHFFFAOYSA-N
XLogP-0.26
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.11
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Fluoro imidazoline
CID 18356385
(Trifluoromethyl)-imidazoline
CID 129720075
Ethyl imidazoline
CID 485092
1H-Imidazole, 4,5-dihydro-1-methyl-
CID 3744783
Thioimidazoline
CID 18182394
2-Imidazolinecarbonitrile
CID 19933486
1,3-Dimethyl-4,5-dihydroimidazol-1-ium
CID 20238538
1,1-Dimethyl-4,5-dihydroimidazol-1-ium
CID 21977283
1-(Chloromethyl)-4,5-dihydroimidazole
CID 55262341
Iodo-imidazoline
CID 57092540
Imidazoline bromide
CID 88867978
Cyanomethylimidazoline
CID 123885331

Frequently Asked Questions

What is the IUPAC name of 1-methylidene-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1-methylidene-4,5-dihydroimidazol-1-ium (CID 91425446) is 1-methylidene-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1-methylidene-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1-methylidene-4,5-dihydroimidazol-1-ium is C=[N+]1C=NCC1.
What is the InChIKey of 1-methylidene-4,5-dihydroimidazol-1-ium?
The InChIKey is PRSHVRFZCNBSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N2/c1-6-3-2-5-4-6/h4H,1-3H2/q+1.
What are the key properties of 1-methylidene-4,5-dihydroimidazol-1-ium?
1-methylidene-4,5-dihydroimidazol-1-ium has a molecular weight of 83.11 g/mol, XLogP of -0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 91425446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).