5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium

C16H31N2+ — CID 175301786

IUPAC5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium
SMILESCCCCC1=C(CCC(C)C)N=C(C)[N+]1(C)CC
InChIInChI=1S/C16H31N2/c1-7-9-10-16-15(12-11-13(3)4)17-14(5)18(16,6)8-2/h13H,7-12H2,1-6H3/q+1
InChIKeyIXPWQFLQVMSGQJ-UHFFFAOYSA-N
MW251.44 g/mol
LogP4.72
Rot. Bonds7

About 5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium

5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium (PubChem CID 175301786) has the molecular formula C16H31N2+ and a molecular weight of 251.44 g/mol. Its IUPAC name is 5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium.

Molecular Properties

Compound Name5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium
PubChem CID175301786
Molecular FormulaC16H31N2+
Molecular Weight251.44 g/mol
Exact Mass251.25
IUPAC Name5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium
SMILESCCCCC1=C(CCC(C)C)N=C(C)[N+]1(C)CC
InChIInChI=1S/C16H31N2/c1-7-9-10-16-15(12-11-13(3)4)17-14(5)18(16,6)8-2/h13H,7-12H2,1-6H3/q+1
InChIKeyIXPWQFLQVMSGQJ-UHFFFAOYSA-N
XLogP4.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 54.72
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

CID 155707132
CID 155707132
CID 163400867
CID 163400867
N-(3,4-dimethylpentyl)-N,6-dimethyl-5-propan-2-yl-3,4-dihydropyridin-2-amine
CID 170581603
ethane;N-methyl-5-(4-methylpentyl)-1-propan-2-yl-3H-pyrrol-2-imine
CID 171106562
N-[(Z)-3,4-dimethylpent-2-en-2-yl]-1,5-dimethylpyrrolidin-2-imine
CID 173872596
5-methyl-N,1-di(propan-2-yl)-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrol-2-imine
CID 174319616
1,1,2,4,5-Pentapentylimidazol-1-ium
CID 175286697
1,5-Dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate
CID 175301779
5-Butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate
CID 175301785
N-methyl-5-(4-methylpentyl)-1-propan-2-yl-3H-pyrrol-2-imine
CID 171106563
1,5-Dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium
CID 175301780
1-Butyl-1-ethyl-2-methyl-5-pentan-2-ylimidazol-1-ium
CID 175307198

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium?
The IUPAC name of 5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium (CID 175301786) is 5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium.
What is the SMILES notation for 5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium?
The canonical SMILES for 5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium is CCCCC1=C(CCC(C)C)N=C(C)[N+]1(C)CC.
What is the InChIKey of 5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium?
The InChIKey is IXPWQFLQVMSGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N2/c1-7-9-10-16-15(12-11-13(3)4)17-14(5)18(16,6)8-2/h13H,7-12H2,1-6H3/q+1.
What are the key properties of 5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium?
5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium has a molecular weight of 251.44 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium is sourced from PubChem (CID 175301786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).