1-methyl-3-pentyl-2-propylimidazol-1-ium

C12H23N2+ — CID 87808273

IUPAC1-methyl-3-pentyl-2-propylimidazol-1-ium
SMILESCCCCCn1cc[n+](C)c1CCC
InChIInChI=1S/C12H23N2/c1-4-6-7-9-14-11-10-13(3)12(14)8-5-2/h10-11H,4-9H2,1-3H3/q+1
InChIKeyIBYQYNSEUYCWPL-UHFFFAOYSA-N
MW195.33 g/mol
LogP2.46
Rot. Bonds6

About 1-methyl-3-pentyl-2-propylimidazol-1-ium

1-methyl-3-pentyl-2-propylimidazol-1-ium (PubChem CID 87808273) has the molecular formula C12H23N2+ and a molecular weight of 195.33 g/mol. Its IUPAC name is 1-methyl-3-pentyl-2-propylimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-pentyl-2-propylimidazol-1-ium
PubChem CID87808273
Molecular FormulaC12H23N2+
Molecular Weight195.33 g/mol
Exact Mass195.19
IUPAC Name1-methyl-3-pentyl-2-propylimidazol-1-ium
SMILESCCCCCn1cc[n+](C)c1CCC
InChIInChI=1S/C12H23N2/c1-4-6-7-9-14-11-10-13(3)12(14)8-5-2/h10-11H,4-9H2,1-3H3/q+1
InChIKeyIBYQYNSEUYCWPL-UHFFFAOYSA-N
XLogP2.46
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide
CID 139401289
1-heptyl-3-methyl-2-octylimidazol-3-ium
CID 87810602
2-decyl-1-methyl-3-undecylimidazol-1-ium
CID 87809509
1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium
CID 87807119
2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium
CID 87806315
1-dodecyl-3-methyl-2-octylimidazol-3-ium
CID 87810442
1-methyl-3-nonyl-2-undecylimidazol-1-ium
CID 87809117
2-heptadecyl-1-methyl-3-pentadecylimidazol-1-ium
CID 87807289
2-hexyl-1-methyl-3-undecylimidazol-1-ium
CID 87807929
2-decyl-1-hexadecyl-3-methylimidazol-3-ium
CID 87806952
1-methyl-3-octyl-2-undecylimidazol-1-ium
CID 87895741
1,2-dihexyl-3-methylimidazol-3-ium chloride
CID 175553406

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-pentyl-2-propylimidazol-1-ium?
The IUPAC name of 1-methyl-3-pentyl-2-propylimidazol-1-ium (CID 87808273) is 1-methyl-3-pentyl-2-propylimidazol-1-ium.
What is the SMILES notation for 1-methyl-3-pentyl-2-propylimidazol-1-ium?
The canonical SMILES for 1-methyl-3-pentyl-2-propylimidazol-1-ium is CCCCCn1cc[n+](C)c1CCC.
What is the InChIKey of 1-methyl-3-pentyl-2-propylimidazol-1-ium?
The InChIKey is IBYQYNSEUYCWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N2/c1-4-6-7-9-14-11-10-13(3)12(14)8-5-2/h10-11H,4-9H2,1-3H3/q+1.
What are the key properties of 1-methyl-3-pentyl-2-propylimidazol-1-ium?
1-methyl-3-pentyl-2-propylimidazol-1-ium has a molecular weight of 195.33 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-pentyl-2-propylimidazol-1-ium is sourced from PubChem (CID 87808273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).