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

C18H35N2+ — CID 175301780

IUPAC1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium
SMILESCCCCC1=C(CCC(C)C)N=C(C)[N+]1(C)CCCC
InChIInChI=1S/C18H35N2/c1-7-9-11-18-17(13-12-15(3)4)19-16(5)20(18,6)14-10-8-2/h15H,7-14H2,1-6H3/q+1
InChIKeyXARIHSDTYKHARH-UHFFFAOYSA-N
MW279.49 g/mol
LogP5.50
Rot. Bonds9

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

1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium (PubChem CID 175301780) has the molecular formula C18H35N2+ and a molecular weight of 279.49 g/mol. Its IUPAC name is 1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium.

Molecular Properties

Compound Name1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium
PubChem CID175301780
Molecular FormulaC18H35N2+
Molecular Weight279.49 g/mol
Exact Mass279.28
IUPAC Name1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium
SMILESCCCCC1=C(CCC(C)C)N=C(C)[N+]1(C)CCCC
InChIInChI=1S/C18H35N2/c1-7-9-11-18-17(13-12-15(3)4)19-16(5)20(18,6)14-10-8-2/h15H,7-14H2,1-6H3/q+1
InChIKeyXARIHSDTYKHARH-UHFFFAOYSA-N
XLogP5.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.49
LogP ≤ 55.50
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

4-Methyl-1-methylidene-2,5-di(undecan-2-yl)imidazol-1-ium
CID 69341949
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
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
1,1,4-Tributyl-5-ethyl-2-(4-ethyloctan-4-yl)imidazol-1-ium
CID 175798520
N-methyl-5-(4-methylpentyl)-1-propan-2-yl-3H-pyrrol-2-imine
CID 171106563
5-Butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium
CID 175301786
1,2-Diethyl-1,5-dimethyl-4-pentan-2-ylimidazol-1-ium
CID 175344827
1,1,5-Tributyl-4-methyl-2-(4-methyloctan-4-yl)imidazol-1-ium
CID 175798459

Frequently Asked Questions

What is the IUPAC name of 1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium?
The IUPAC name of 1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium (CID 175301780) is 1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium.
What is the SMILES notation for 1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium?
The canonical SMILES for 1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium is CCCCC1=C(CCC(C)C)N=C(C)[N+]1(C)CCCC.
What is the InChIKey of 1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium?
The InChIKey is XARIHSDTYKHARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N2/c1-7-9-11-18-17(13-12-15(3)4)19-16(5)20(18,6)14-10-8-2/h15H,7-14H2,1-6H3/q+1.
What are the key properties of 1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium?
1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium has a molecular weight of 279.49 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium is sourced from PubChem (CID 175301780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).