3-octan-2-yl-1H-imidazol-3-ium

C11H21N2+ — CID 66724305

IUPAC3-octan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCC(C)[n+]1cc[nH]c1
InChIInChI=1S/C11H20N2/c1-3-4-5-6-7-11(2)13-9-8-12-10-13/h8-11H,3-7H2,1-2H3/p+1
InChIKeyNEJAGDLRHIFFRO-UHFFFAOYSA-O
MW181.30 g/mol
LogP2.83
Rot. Bonds6

About 3-octan-2-yl-1H-imidazol-3-ium

3-octan-2-yl-1H-imidazol-3-ium (PubChem CID 66724305) has the molecular formula C11H21N2+ and a molecular weight of 181.30 g/mol. Its IUPAC name is 3-octan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-octan-2-yl-1H-imidazol-3-ium
PubChem CID66724305
Molecular FormulaC11H21N2+
Molecular Weight181.30 g/mol
Exact Mass181.17
IUPAC Name3-octan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCC(C)[n+]1cc[nH]c1
InChIInChI=1S/C11H20N2/c1-3-4-5-6-7-11(2)13-9-8-12-10-13/h8-11H,3-7H2,1-2H3/p+1
InChIKeyNEJAGDLRHIFFRO-UHFFFAOYSA-O
XLogP2.83
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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

3-(7-methyloctan-2-yl)-1H-imidazol-3-ium
CID 87992028
3-(7-methyloctan-2-yl)-1H-imidazol-3-ium tetrafluoroborate
CID 87992027
3-(5-methylnonan-4-yl)-1H-imidazol-3-ium
CID 66963221
3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide
CID 141318726
3-(3-benzyldodecan-2-yl)-1H-imidazol-3-ium
CID 151765558
4-methyl-1-octan-2-ylpyridin-1-ium
CID 152614919
3-(3-methyl-1-phenyltridecan-4-yl)-1H-imidazol-3-ium
CID 69078057
3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride
CID 67198219
1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride
CID 175086396
3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium
CID 151659569
3-(10-benzylhexacosan-9-yl)-1H-imidazol-3-ium
CID 151815058
3-(11-benzyldocosan-10-yl)-1H-imidazol-3-ium
CID 150805844

Frequently Asked Questions

What is the IUPAC name of 3-octan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 3-octan-2-yl-1H-imidazol-3-ium (CID 66724305) is 3-octan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 3-octan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 3-octan-2-yl-1H-imidazol-3-ium is CCCCCCC(C)[n+]1cc[nH]c1.
What is the InChIKey of 3-octan-2-yl-1H-imidazol-3-ium?
The InChIKey is NEJAGDLRHIFFRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N2/c1-3-4-5-6-7-11(2)13-9-8-12-10-13/h8-11H,3-7H2,1-2H3/p+1.
What are the key properties of 3-octan-2-yl-1H-imidazol-3-ium?
3-octan-2-yl-1H-imidazol-3-ium has a molecular weight of 181.30 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 66724305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).