1-butyl-2-chloro-3-methyl-4,5-dihydroimidazol-3-ium;ethane

C10H22ClN2+ — CID 162358295

IUPAC1-butyl-2-chloro-3-methyl-4,5-dihydroimidazol-3-ium;ethane
SMILESCC.CCCCN1CC[N+](C)=C1Cl
InChIInChI=1S/C8H16ClN2.C2H6/c1-3-4-5-11-7-6-10(2)8(11)9;1-2/h3-7H2,1-2H3;1-2H3/q+1;
InChIKeyIUWQYAMMFKQVMI-UHFFFAOYSA-N
MW205.75 g/mol
LogP2.37
Rot. Bonds3

About 1-butyl-2-chloro-3-methyl-4,5-dihydroimidazol-3-ium;ethane

1-butyl-2-chloro-3-methyl-4,5-dihydroimidazol-3-ium;ethane (PubChem CID 162358295) has the molecular formula C10H22ClN2+ and a molecular weight of 205.75 g/mol. Its IUPAC name is 1-butyl-2-chloro-3-methyl-4,5-dihydroimidazol-3-ium;ethane.

Molecular Properties

Compound Name1-butyl-2-chloro-3-methyl-4,5-dihydroimidazol-3-ium;ethane
PubChem CID162358295
Molecular FormulaC10H22ClN2+
Molecular Weight205.75 g/mol
Exact Mass205.15
IUPAC Name1-butyl-2-chloro-3-methyl-4,5-dihydroimidazol-3-ium;ethane
SMILESCC.CCCCN1CC[N+](C)=C1Cl
InChIInChI=1S/C8H16ClN2.C2H6/c1-3-4-5-11-7-6-10(2)8(11)9;1-2/h3-7H2,1-2H3;1-2H3/q+1;
InChIKeyIUWQYAMMFKQVMI-UHFFFAOYSA-N
XLogP2.37
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.75
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-amine
CID 162358246
1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid
CID 138677949
1-methyl-3-pentyl-4,5-dihydroimidazol-1-ium-2-carboxylate
CID 138678018
1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate
CID 138677948
1,3-dibutylimidazolidin-2-one
CID 20887
1,3-dimethyl-2-pentan-3-yl-4,5-dihydroimidazol-1-ium
CID 138638421
4,10,16,22,25,31-hexabutyl-7,19,28-trioxa-2,4,10,12,14,16,22,24,25,31,32,33-dodecazatetracyclo[11.11.7.13,23.111,15]tritriaconta-1(24),2,11,13,15(33),23(32)-hexaene
CID 12846656
3-butyl-4-chloro-1,2-dihydroimidazole
CID 174297650
2-fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium
CID 22002619
1-butyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium
CID 102179760
1,4-dibutylpiperazine-2,5-dione
CID 19902955
2-chloro-1-hexadecyl-4,5-dihydroimidazole
CID 139656970

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-chloro-3-methyl-4,5-dihydroimidazol-3-ium;ethane?
The IUPAC name of 1-butyl-2-chloro-3-methyl-4,5-dihydroimidazol-3-ium;ethane (CID 162358295) is 1-butyl-2-chloro-3-methyl-4,5-dihydroimidazol-3-ium;ethane.
What is the SMILES notation for 1-butyl-2-chloro-3-methyl-4,5-dihydroimidazol-3-ium;ethane?
The canonical SMILES for 1-butyl-2-chloro-3-methyl-4,5-dihydroimidazol-3-ium;ethane is CC.CCCCN1CC[N+](C)=C1Cl.
What is the InChIKey of 1-butyl-2-chloro-3-methyl-4,5-dihydroimidazol-3-ium;ethane?
The InChIKey is IUWQYAMMFKQVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClN2.C2H6/c1-3-4-5-11-7-6-10(2)8(11)9;1-2/h3-7H2,1-2H3;1-2H3/q+1;.
What are the key properties of 1-butyl-2-chloro-3-methyl-4,5-dihydroimidazol-3-ium;ethane?
1-butyl-2-chloro-3-methyl-4,5-dihydroimidazol-3-ium;ethane has a molecular weight of 205.75 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-chloro-3-methyl-4,5-dihydroimidazol-3-ium;ethane is sourced from PubChem (CID 162358295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).