1-methyl-3-octyl-4,5-dihydroimidazol-1-ium

C12H25N2+ — CID 15520754

IUPAC1-methyl-3-octyl-4,5-dihydroimidazol-1-ium
SMILESCCCCCCCCN1C=[N+](C)CC1
InChIInChI=1S/C12H25N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h12H,3-11H2,1-2H3/q+1
InChIKeyYNVSQLCQKRKXDQ-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.33
Rot. Bonds7

About 1-methyl-3-octyl-4,5-dihydroimidazol-1-ium

1-methyl-3-octyl-4,5-dihydroimidazol-1-ium (PubChem CID 15520754) has the molecular formula C12H25N2+ and a molecular weight of 197.35 g/mol. Its IUPAC name is 1-methyl-3-octyl-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-octyl-4,5-dihydroimidazol-1-ium
PubChem CID15520754
Molecular FormulaC12H25N2+
Molecular Weight197.35 g/mol
Exact Mass197.20
IUPAC Name1-methyl-3-octyl-4,5-dihydroimidazol-1-ium
SMILESCCCCCCCCN1C=[N+](C)CC1
InChIInChI=1S/C12H25N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h12H,3-11H2,1-2H3/q+1
InChIKeyYNVSQLCQKRKXDQ-UHFFFAOYSA-N
XLogP2.33
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.33
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

1,3-didodecyl-4,5-dihydroimidazol-1-ium
CID 91234193
1-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide
CID 67791889
1-pentadecyl-3-tridecyl-2H-imidazole
CID 69396629
1-hexadecyl-3-octadecyl-2H-imidazole
CID 68970156
1-heptyl-3-nonyl-2H-imidazole
CID 69393199
1-nonyl-3-undecyl-2H-imidazole
CID 69391482
1-dodecyl-3-octadecyl-2H-imidazole
CID 68899578
1-octyl-3-undecyl-2H-imidazole
CID 69389433
1-hexyl-3-nonadecyl-2H-imidazole
CID 69396204
1,3-di(nonyl)-2H-imidazole
CID 69395396
1-hexyl-3-octadecyl-2H-imidazole
CID 68966514
1-heptyl-4,5-dihydroimidazole
CID 19733963

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octyl-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1-methyl-3-octyl-4,5-dihydroimidazol-1-ium (CID 15520754) is 1-methyl-3-octyl-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1-methyl-3-octyl-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1-methyl-3-octyl-4,5-dihydroimidazol-1-ium is CCCCCCCCN1C=[N+](C)CC1.
What is the InChIKey of 1-methyl-3-octyl-4,5-dihydroimidazol-1-ium?
The InChIKey is YNVSQLCQKRKXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h12H,3-11H2,1-2H3/q+1.
What are the key properties of 1-methyl-3-octyl-4,5-dihydroimidazol-1-ium?
1-methyl-3-octyl-4,5-dihydroimidazol-1-ium has a molecular weight of 197.35 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octyl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 15520754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).