4-(1,1-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)benzaldehyde

C12H15N2O+ — CID 91423220

IUPAC4-(1,1-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)benzaldehyde
SMILESC[N+]1(C)CCN=C1c1ccc(C=O)cc1
InChIInChI=1S/C12H15N2O/c1-14(2)8-7-13-12(14)11-5-3-10(9-15)4-6-11/h3-6,9H,7-8H2,1-2H3/q+1
InChIKeySROOULPTQBRUAN-UHFFFAOYSA-N
MW203.27 g/mol
LogP1.34
Rot. Bonds2

About 4-(1,1-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)benzaldehyde

4-(1,1-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)benzaldehyde (PubChem CID 91423220) has the molecular formula C12H15N2O+ and a molecular weight of 203.27 g/mol. Its IUPAC name is 4-(1,1-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(1,1-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)benzaldehyde
PubChem CID91423220
Molecular FormulaC12H15N2O+
Molecular Weight203.27 g/mol
Exact Mass203.12
IUPAC Name4-(1,1-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)benzaldehyde
SMILESC[N+]1(C)CCN=C1c1ccc(C=O)cc1
InChIInChI=1S/C12H15N2O/c1-14(2)8-7-13-12(14)11-5-3-10(9-15)4-6-11/h3-6,9H,7-8H2,1-2H3/q+1
InChIKeySROOULPTQBRUAN-UHFFFAOYSA-N
XLogP1.34
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)benzaldehyde?
The IUPAC name of 4-(1,1-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)benzaldehyde (CID 91423220) is 4-(1,1-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)benzaldehyde.
What is the SMILES notation for 4-(1,1-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)benzaldehyde?
The canonical SMILES for 4-(1,1-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)benzaldehyde is C[N+]1(C)CCN=C1c1ccc(C=O)cc1.
What is the InChIKey of 4-(1,1-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)benzaldehyde?
The InChIKey is SROOULPTQBRUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2O/c1-14(2)8-7-13-12(14)11-5-3-10(9-15)4-6-11/h3-6,9H,7-8H2,1-2H3/q+1.
What are the key properties of 4-(1,1-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)benzaldehyde?
4-(1,1-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)benzaldehyde has a molecular weight of 203.27 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)benzaldehyde is sourced from PubChem (CID 91423220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).