1-butyl-1-ethyl-2-methyl-5-pentan-2-ylimidazol-1-ium

C15H29N2+ — CID 175307198

IUPAC1-butyl-1-ethyl-2-methyl-5-pentan-2-ylimidazol-1-ium
SMILESCCCC[N+]1(CC)C(C(C)CCC)=CN=C1C
InChIInChI=1S/C15H29N2/c1-6-9-11-17(8-3)14(5)16-12-15(17)13(4)10-7-2/h12-13H,6-11H2,1-5H3/q+1
InChIKeyMIWVFKMFWANTOX-UHFFFAOYSA-N
MW237.41 g/mol
LogP4.33
Rot. Bonds7

About 1-butyl-1-ethyl-2-methyl-5-pentan-2-ylimidazol-1-ium

1-butyl-1-ethyl-2-methyl-5-pentan-2-ylimidazol-1-ium (PubChem CID 175307198) has the molecular formula C15H29N2+ and a molecular weight of 237.41 g/mol. Its IUPAC name is 1-butyl-1-ethyl-2-methyl-5-pentan-2-ylimidazol-1-ium.

Molecular Properties

Compound Name1-butyl-1-ethyl-2-methyl-5-pentan-2-ylimidazol-1-ium
PubChem CID175307198
Molecular FormulaC15H29N2+
Molecular Weight237.41 g/mol
Exact Mass237.23
IUPAC Name1-butyl-1-ethyl-2-methyl-5-pentan-2-ylimidazol-1-ium
SMILESCCCC[N+]1(CC)C(C(C)CCC)=CN=C1C
InChIInChI=1S/C15H29N2/c1-6-9-11-17(8-3)14(5)16-12-15(17)13(4)10-7-2/h12-13H,6-11H2,1-5H3/q+1
InChIKeyMIWVFKMFWANTOX-UHFFFAOYSA-N
XLogP4.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,4-Tetrabutylimidazol-1-ium
CID 67304013
1,1,2-Trimethyl-5-[2-(2,3,3-trimethylimidazol-3-ium-4-yl)ethyl]imidazol-1-ium
CID 91381855
N-ethyl-N,3-dimethyl-4,5-dihydro-3H-azepin-2-amine
CID 91491983
1-(1-Cyclopentylethenyl)-2-methyl-4,5-dihydroimidazole
CID 122608814
N-methyl-N-(3-methylbutyl)-N'-[(E)-2-methylpent-1-enyl]ethanimidamide
CID 131999138
N-(3,4-dimethylpent-4-enyl)-N-methyl-N'-[(Z)-prop-1-enyl]ethanimidamide
CID 143071579
N-methyl-1-(4-methyl-2-methylidenepyrrolidin-1-yl)ethanimine
CID 155700539
N-methyl-1-[(4R)-4-methyl-2-methylidenepyrrolidin-1-yl]ethanimine
CID 155700550
1-(2,2-dimethyl-5-methylidenepyrrolidin-1-yl)-N-methylbutan-1-imine
CID 155700703
(6Z)-6-ethyl-3,4,8-trimethyl-5,8,9,10-tetrahydroimidazo[1,2-a]azocin-4-ium
CID 174103827
ethane;N-methyl-5-propan-2-yl-N-propyl-3,4-dihydropyridin-2-amine
CID 176680607
N-methyl-5-(4-methylpentyl)-1-propan-2-yl-3H-pyrrol-2-imine
CID 171106563

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-ethyl-2-methyl-5-pentan-2-ylimidazol-1-ium?
The IUPAC name of 1-butyl-1-ethyl-2-methyl-5-pentan-2-ylimidazol-1-ium (CID 175307198) is 1-butyl-1-ethyl-2-methyl-5-pentan-2-ylimidazol-1-ium.
What is the SMILES notation for 1-butyl-1-ethyl-2-methyl-5-pentan-2-ylimidazol-1-ium?
The canonical SMILES for 1-butyl-1-ethyl-2-methyl-5-pentan-2-ylimidazol-1-ium is CCCC[N+]1(CC)C(C(C)CCC)=CN=C1C.
What is the InChIKey of 1-butyl-1-ethyl-2-methyl-5-pentan-2-ylimidazol-1-ium?
The InChIKey is MIWVFKMFWANTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N2/c1-6-9-11-17(8-3)14(5)16-12-15(17)13(4)10-7-2/h12-13H,6-11H2,1-5H3/q+1.
What are the key properties of 1-butyl-1-ethyl-2-methyl-5-pentan-2-ylimidazol-1-ium?
1-butyl-1-ethyl-2-methyl-5-pentan-2-ylimidazol-1-ium has a molecular weight of 237.41 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-ethyl-2-methyl-5-pentan-2-ylimidazol-1-ium is sourced from PubChem (CID 175307198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).