1-heptyl-3-methyl-1,2-dihydroimidazol-1-ium chloride

C11H23ClN2 — CID 67523476

IUPAC1-heptyl-3-methyl-1,2-dihydroimidazol-1-ium chloride
SMILESCCCCCCC[NH+]1C=CN(C)C1.[Cl-]
InChIInChI=1S/C11H22N2.ClH/c1-3-4-5-6-7-8-13-10-9-12(2)11-13;/h9-10H,3-8,11H2,1-2H3;1H
InChIKeyIKWLASUDSGDILR-UHFFFAOYSA-N
MW218.77 g/mol
LogP-1.78
Rot. Bonds6

About 1-heptyl-3-methyl-1,2-dihydroimidazol-1-ium chloride

1-heptyl-3-methyl-1,2-dihydroimidazol-1-ium chloride (PubChem CID 67523476) has the molecular formula C11H23ClN2 and a molecular weight of 218.77 g/mol. Its IUPAC name is 1-heptyl-3-methyl-1,2-dihydroimidazol-1-ium chloride.

Molecular Properties

Compound Name1-heptyl-3-methyl-1,2-dihydroimidazol-1-ium chloride
PubChem CID67523476
Molecular FormulaC11H23ClN2
Molecular Weight218.77 g/mol
Exact Mass218.15
IUPAC Name1-heptyl-3-methyl-1,2-dihydroimidazol-1-ium chloride
SMILESCCCCCCC[NH+]1C=CN(C)C1.[Cl-]
InChIInChI=1S/C11H22N2.ClH/c1-3-4-5-6-7-8-13-10-9-12(2)11-13;/h9-10H,3-8,11H2,1-2H3;1H
InChIKeyIKWLASUDSGDILR-UHFFFAOYSA-N
XLogP-1.78
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.77
LogP ≤ 5-1.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-heptyl-3-methyl-1,2-dihydroimidazol-1-ium chloride?
The IUPAC name of 1-heptyl-3-methyl-1,2-dihydroimidazol-1-ium chloride (CID 67523476) is 1-heptyl-3-methyl-1,2-dihydroimidazol-1-ium chloride.
What is the SMILES notation for 1-heptyl-3-methyl-1,2-dihydroimidazol-1-ium chloride?
The canonical SMILES for 1-heptyl-3-methyl-1,2-dihydroimidazol-1-ium chloride is CCCCCCC[NH+]1C=CN(C)C1.[Cl-].
What is the InChIKey of 1-heptyl-3-methyl-1,2-dihydroimidazol-1-ium chloride?
The InChIKey is IKWLASUDSGDILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2.ClH/c1-3-4-5-6-7-8-13-10-9-12(2)11-13;/h9-10H,3-8,11H2,1-2H3;1H.
What are the key properties of 1-heptyl-3-methyl-1,2-dihydroimidazol-1-ium chloride?
1-heptyl-3-methyl-1,2-dihydroimidazol-1-ium chloride has a molecular weight of 218.77 g/mol, XLogP of -1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-methyl-1,2-dihydroimidazol-1-ium chloride is sourced from PubChem (CID 67523476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).