1-hexyl-3-methyl-1-pentyl-2H-imidazol-1-ium

C15H31N2+ — CID 175091850

IUPAC1-hexyl-3-methyl-1-pentyl-2H-imidazol-1-ium
SMILESCCCCCC[N+]1(CCCCC)C=CN(C)C1
InChIInChI=1S/C15H31N2/c1-4-6-8-10-13-17(12-9-7-5-2)14-11-16(3)15-17/h11,14H,4-10,12-13,15H2,1-3H3/q+1
InChIKeyTWCFOVVUMOMIFV-UHFFFAOYSA-N
MW239.43 g/mol
LogP3.95
Rot. Bonds9

About 1-hexyl-3-methyl-1-pentyl-2H-imidazol-1-ium

1-hexyl-3-methyl-1-pentyl-2H-imidazol-1-ium (PubChem CID 175091850) has the molecular formula C15H31N2+ and a molecular weight of 239.43 g/mol. Its IUPAC name is 1-hexyl-3-methyl-1-pentyl-2H-imidazol-1-ium.

Molecular Properties

Compound Name1-hexyl-3-methyl-1-pentyl-2H-imidazol-1-ium
PubChem CID175091850
Molecular FormulaC15H31N2+
Molecular Weight239.43 g/mol
Exact Mass239.25
IUPAC Name1-hexyl-3-methyl-1-pentyl-2H-imidazol-1-ium
SMILESCCCCCC[N+]1(CCCCC)C=CN(C)C1
InChIInChI=1S/C15H31N2/c1-4-6-8-10-13-17(12-9-7-5-2)14-11-16(3)15-17/h11,14H,4-10,12-13,15H2,1-3H3/q+1
InChIKeyTWCFOVVUMOMIFV-UHFFFAOYSA-N
XLogP3.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 53.95
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_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-hexyl-3-methyl-2H-imidazol-1-ium-1-yl)ethanol
CID 175401521
1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide
CID 159090205
(3-methyl-1-pentyl-2H-imidazol-1-ium-1-yl)urea
CID 174949136
1,1-dibutyl-3-(1H-imidazol-3-ium-3-ylmethyl)-2H-imidazol-1-ium
CID 150338618
N-ethyl-2-[3-[2-(ethylamino)-2-oxoethyl]-3-octyl-2H-imidazol-3-ium-1-yl]acetamide tetrafluoroborate
CID 141096076
2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid
CID 139327100
hexakis(decane);manganese
CID 173234782
manganese;tetracosane
CID 175605770
1-hexyl-1-octylpyrrol-1-ium
CID 90987302
3-butyl-1-hexyl-1-(sulfinatoamino)-2H-imidazol-1-ium
CID 174970705
2-(1-undecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 57265843
2-(1-hexadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 70259579

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-methyl-1-pentyl-2H-imidazol-1-ium?
The IUPAC name of 1-hexyl-3-methyl-1-pentyl-2H-imidazol-1-ium (CID 175091850) is 1-hexyl-3-methyl-1-pentyl-2H-imidazol-1-ium.
What is the SMILES notation for 1-hexyl-3-methyl-1-pentyl-2H-imidazol-1-ium?
The canonical SMILES for 1-hexyl-3-methyl-1-pentyl-2H-imidazol-1-ium is CCCCCC[N+]1(CCCCC)C=CN(C)C1.
What is the InChIKey of 1-hexyl-3-methyl-1-pentyl-2H-imidazol-1-ium?
The InChIKey is TWCFOVVUMOMIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N2/c1-4-6-8-10-13-17(12-9-7-5-2)14-11-16(3)15-17/h11,14H,4-10,12-13,15H2,1-3H3/q+1.
What are the key properties of 1-hexyl-3-methyl-1-pentyl-2H-imidazol-1-ium?
1-hexyl-3-methyl-1-pentyl-2H-imidazol-1-ium has a molecular weight of 239.43 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-methyl-1-pentyl-2H-imidazol-1-ium is sourced from PubChem (CID 175091850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).