1-[(E)-2-butylhex-4-enyl]-3-methylimidazol-3-ium

C14H25N2+ — CID 162423577

IUPAC1-[(E)-2-butylhex-4-enyl]-3-methylimidazol-3-ium
SMILESC/C=C/CC(CCCC)Cn1cc[n+](C)c1
InChIInChI=1S/C14H25N2/c1-4-6-8-14(9-7-5-2)12-16-11-10-15(3)13-16/h4,6,10-11,13-14H,5,7-9,12H2,1-3H3/q+1/b6-4+
InChIKeyHBXRPQHBKMXMJO-GQCTYLIASA-N
MW221.37 g/mol
LogP3.09
Rot. Bonds7

About 1-[(E)-2-butylhex-4-enyl]-3-methylimidazol-3-ium

1-[(E)-2-butylhex-4-enyl]-3-methylimidazol-3-ium (PubChem CID 162423577) has the molecular formula C14H25N2+ and a molecular weight of 221.37 g/mol. Its IUPAC name is 1-[(E)-2-butylhex-4-enyl]-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-[(E)-2-butylhex-4-enyl]-3-methylimidazol-3-ium
PubChem CID162423577
Molecular FormulaC14H25N2+
Molecular Weight221.37 g/mol
Exact Mass221.20
IUPAC Name1-[(E)-2-butylhex-4-enyl]-3-methylimidazol-3-ium
SMILESC/C=C/CC(CCCC)Cn1cc[n+](C)c1
InChIInChI=1S/C14H25N2/c1-4-6-8-14(9-7-5-2)12-16-11-10-15(3)13-16/h4,6,10-11,13-14H,5,7-9,12H2,1-3H3/q+1/b6-4+
InChIKeyHBXRPQHBKMXMJO-GQCTYLIASA-N
XLogP3.09
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Ethylbutyl)-1H-imidazole
CID 44345907
1-Subsituted 1H-imidazole, 10
CID 20148469
1-Subsituted 1H-imidazole, 13
CID 23466933
1-Subsituted 1H-imidazole, 14
CID 25116047
1-Subsituted 1H-imidazole, 12
CID 57339815
1-Cyclohexylmethylimidazole
CID 20148465
1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenyl]imidazol-1-ium bromide
CID 44429842
1-[(Z)-octadec-9-enyl]imidazole
CID 44265692
Cyclohex-3-enylmethyl-(3-imidazol-1-yl-propyl)-amine
CID 3152363
1-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]imidazol-3-ium
CID 49767911
2-[(Z)-(2-ethylcyclopentylidene)methyl]-1-methylimidazole
CID 10987073
N-geranylimidazol
CID 13309275

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-butylhex-4-enyl]-3-methylimidazol-3-ium?
The IUPAC name of 1-[(E)-2-butylhex-4-enyl]-3-methylimidazol-3-ium (CID 162423577) is 1-[(E)-2-butylhex-4-enyl]-3-methylimidazol-3-ium.
What is the SMILES notation for 1-[(E)-2-butylhex-4-enyl]-3-methylimidazol-3-ium?
The canonical SMILES for 1-[(E)-2-butylhex-4-enyl]-3-methylimidazol-3-ium is C/C=C/CC(CCCC)Cn1cc[n+](C)c1.
What is the InChIKey of 1-[(E)-2-butylhex-4-enyl]-3-methylimidazol-3-ium?
The InChIKey is HBXRPQHBKMXMJO-GQCTYLIASA-N. The full InChI is InChI=1S/C14H25N2/c1-4-6-8-14(9-7-5-2)12-16-11-10-15(3)13-16/h4,6,10-11,13-14H,5,7-9,12H2,1-3H3/q+1/b6-4+.
What are the key properties of 1-[(E)-2-butylhex-4-enyl]-3-methylimidazol-3-ium?
1-[(E)-2-butylhex-4-enyl]-3-methylimidazol-3-ium has a molecular weight of 221.37 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-butylhex-4-enyl]-3-methylimidazol-3-ium is sourced from PubChem (CID 162423577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).