1-heptyl-3-(4-methylphenyl)imidazol-1-ium

C17H25N2+ — CID 139253073

IUPAC1-heptyl-3-(4-methylphenyl)imidazol-1-ium
SMILESCCCCCCC[n+]1ccn(-c2ccc(C)cc2)c1
InChIInChI=1S/C17H25N2/c1-3-4-5-6-7-12-18-13-14-19(15-18)17-10-8-16(2)9-11-17/h8-11,13-15H,3-7,12H2,1-2H3/q+1
InChIKeyMKIFGURQYZXWBX-UHFFFAOYSA-N
MW257.40 g/mol
LogP4.04
Rot. Bonds7

About 1-heptyl-3-(4-methylphenyl)imidazol-1-ium

1-heptyl-3-(4-methylphenyl)imidazol-1-ium (PubChem CID 139253073) has the molecular formula C17H25N2+ and a molecular weight of 257.40 g/mol. Its IUPAC name is 1-heptyl-3-(4-methylphenyl)imidazol-1-ium.

Molecular Properties

Compound Name1-heptyl-3-(4-methylphenyl)imidazol-1-ium
PubChem CID139253073
Molecular FormulaC17H25N2+
Molecular Weight257.40 g/mol
Exact Mass257.20
IUPAC Name1-heptyl-3-(4-methylphenyl)imidazol-1-ium
SMILESCCCCCCC[n+]1ccn(-c2ccc(C)cc2)c1
InChIInChI=1S/C17H25N2/c1-3-4-5-6-7-12-18-13-14-19(15-18)17-10-8-16(2)9-11-17/h8-11,13-15H,3-7,12H2,1-2H3/q+1
InChIKeyMKIFGURQYZXWBX-UHFFFAOYSA-N
XLogP4.04
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide
CID 87306883
1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide
CID 90374052
bis(trifluoromethylsulfonyl)azanide;1-hexyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253090
1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide
CID 89401578
1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
CID 139178667
ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate
CID 139253077
1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide
CID 86653188
1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium
CID 102574086
1-hexyl-3-(2-methylphenyl)imidazol-1-ium bromide
CID 87306838
bis(trifluoromethylsulfonyl)azanide;1-(4-chlorophenyl)-3-heptylimidazol-3-ium
CID 139253094
bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium
CID 50942295
1-octyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium hexafluorophosphate
CID 86653225

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-3-(4-methylphenyl)imidazol-1-ium?
The IUPAC name of 1-heptyl-3-(4-methylphenyl)imidazol-1-ium (CID 139253073) is 1-heptyl-3-(4-methylphenyl)imidazol-1-ium.
What is the SMILES notation for 1-heptyl-3-(4-methylphenyl)imidazol-1-ium?
The canonical SMILES for 1-heptyl-3-(4-methylphenyl)imidazol-1-ium is CCCCCCC[n+]1ccn(-c2ccc(C)cc2)c1.
What is the InChIKey of 1-heptyl-3-(4-methylphenyl)imidazol-1-ium?
The InChIKey is MKIFGURQYZXWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N2/c1-3-4-5-6-7-12-18-13-14-19(15-18)17-10-8-16(2)9-11-17/h8-11,13-15H,3-7,12H2,1-2H3/q+1.
What are the key properties of 1-heptyl-3-(4-methylphenyl)imidazol-1-ium?
1-heptyl-3-(4-methylphenyl)imidazol-1-ium has a molecular weight of 257.40 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-(4-methylphenyl)imidazol-1-ium is sourced from PubChem (CID 139253073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).