1-(2-methoxyphenyl)-3-propylimidazol-3-ium bromide

C13H17BrN2O — CID 86653163

IUPAC1-(2-methoxyphenyl)-3-propylimidazol-3-ium bromide
SMILESCCC[n+]1ccn(-c2ccccc2OC)c1.[Br-]
InChIInChI=1S/C13H17N2O.BrH/c1-3-8-14-9-10-15(11-14)12-6-4-5-7-13(12)16-2;/h4-7,9-11H,3,8H2,1-2H3;1H/q+1;/p-1
InChIKeyQYKMLNSJJKGDNE-UHFFFAOYSA-M
MW297.20 g/mol
LogP-0.81
Rot. Bonds4

About 1-(2-methoxyphenyl)-3-propylimidazol-3-ium bromide

1-(2-methoxyphenyl)-3-propylimidazol-3-ium bromide (PubChem CID 86653163) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-propylimidazol-3-ium bromide.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-propylimidazol-3-ium bromide
PubChem CID86653163
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name1-(2-methoxyphenyl)-3-propylimidazol-3-ium bromide
SMILESCCC[n+]1ccn(-c2ccccc2OC)c1.[Br-]
InChIInChI=1S/C13H17N2O.BrH/c1-3-8-14-9-10-15(11-14)12-6-4-5-7-13(12)16-2;/h4-7,9-11H,3,8H2,1-2H3;1H/q+1;/p-1
InChIKeyQYKMLNSJJKGDNE-UHFFFAOYSA-M
XLogP-0.81
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium
CID 90373831
1-(2-methylphenyl)-3-propylimidazol-3-ium
CID 58249747
1-propyl-3-(2-undecylphenyl)imidazol-1-ium
CID 87816093
2-(3-butylimidazol-3-ium-1-yl)pyridine
CID 12028834
1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
CID 156635306
1,2-dimethoxybenzene;dihydrochloride
CID 19834650
2-butyl-1-(2-methoxyphenyl)indole
CID 86031252
N-butyl-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 6468080
ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 108530741
4-(2-methoxyphenyl)morpholine-2,6-dione
CID 63779029
4-(2-methoxyphenyl)-N-pentylpiperazine-1-carboxamide
CID 41353621
N-amino-4-(2-methoxyphenyl)-N'-propylpiperazine-1-carboximidamide
CID 116512996

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-propylimidazol-3-ium bromide?
The IUPAC name of 1-(2-methoxyphenyl)-3-propylimidazol-3-ium bromide (CID 86653163) is 1-(2-methoxyphenyl)-3-propylimidazol-3-ium bromide.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-propylimidazol-3-ium bromide?
The canonical SMILES for 1-(2-methoxyphenyl)-3-propylimidazol-3-ium bromide is CCC[n+]1ccn(-c2ccccc2OC)c1.[Br-].
What is the InChIKey of 1-(2-methoxyphenyl)-3-propylimidazol-3-ium bromide?
The InChIKey is QYKMLNSJJKGDNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N2O.BrH/c1-3-8-14-9-10-15(11-14)12-6-4-5-7-13(12)16-2;/h4-7,9-11H,3,8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(2-methoxyphenyl)-3-propylimidazol-3-ium bromide?
1-(2-methoxyphenyl)-3-propylimidazol-3-ium bromide has a molecular weight of 297.20 g/mol, XLogP of -0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-propylimidazol-3-ium bromide is sourced from PubChem (CID 86653163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).