1-benzyl-3-propylimidazol-1-ium

C13H17N2+ — CID 87808190

IUPAC1-benzyl-3-propylimidazol-1-ium
SMILESCCCn1cc[n+](Cc2ccccc2)c1
InChIInChI=1S/C13H17N2/c1-2-8-14-9-10-15(12-14)11-13-6-4-3-5-7-13/h3-7,9-10,12H,2,8,11H2,1H3/q+1
InChIKeyHSBHFGQRRHNDTI-UHFFFAOYSA-N
MW201.29 g/mol
LogP2.23
Rot. Bonds4

About 1-benzyl-3-propylimidazol-1-ium

1-benzyl-3-propylimidazol-1-ium (PubChem CID 87808190) has the molecular formula C13H17N2+ and a molecular weight of 201.29 g/mol. Its IUPAC name is 1-benzyl-3-propylimidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-propylimidazol-1-ium
PubChem CID87808190
Molecular FormulaC13H17N2+
Molecular Weight201.29 g/mol
Exact Mass201.14
IUPAC Name1-benzyl-3-propylimidazol-1-ium
SMILESCCCn1cc[n+](Cc2ccccc2)c1
InChIInChI=1S/C13H17N2/c1-2-8-14-9-10-15(12-14)11-13-6-4-3-5-7-13/h3-7,9-10,12H,2,8,11H2,1H3/q+1
InChIKeyHSBHFGQRRHNDTI-UHFFFAOYSA-N
XLogP2.23
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 52.23
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

1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium
CID 139081696
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide
CID 159249638
1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate
CID 171853577
1-benzyl-3-(methoxymethyl)imidazol-1-ium
CID 125115319
4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide
CID 87121283
1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate
CID 156821816
1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium
CID 102468298
1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
CID 123715886
1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide
CID 88794670
2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride
CID 87584554

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-propylimidazol-1-ium?
The IUPAC name of 1-benzyl-3-propylimidazol-1-ium (CID 87808190) is 1-benzyl-3-propylimidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-propylimidazol-1-ium?
The canonical SMILES for 1-benzyl-3-propylimidazol-1-ium is CCCn1cc[n+](Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-propylimidazol-1-ium?
The InChIKey is HSBHFGQRRHNDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2/c1-2-8-14-9-10-15(12-14)11-13-6-4-3-5-7-13/h3-7,9-10,12H,2,8,11H2,1H3/q+1.
What are the key properties of 1-benzyl-3-propylimidazol-1-ium?
1-benzyl-3-propylimidazol-1-ium has a molecular weight of 201.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-propylimidazol-1-ium is sourced from PubChem (CID 87808190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).