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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Related Compounds

1H-Imidazolium, 1-butyl-3-methyl-, bromide
CID 53249772
1-heptyl-3-methyl-2H-imidazole
CID 17865360
1H-Imidazolium, 1-butyl-3-methyl-, chloride
CID 66823030
1H-Imidazolium, 1-hexyl-3-methyl-, chloride
CID 67523375
1H-Imidazolium, 1-methyl-3-octadecyl-, chloride
CID 69670286
1,2-Dimethyl-3-octyl-2,3-dihydro-1H-imidazol-1-ium bromide
CID 71394754
1,3-Didecyl-2-methyl-1,2-dihydroimidazol-1-ium chloride
CID 3018045
1-Methyl-3-octyl-2,3-dihydro-1H-imidazol-1-ium iodide
CID 71353115
1-Methyl-3-pentyl-2,3-dihydro-1H-imidazol-1-ium bromide
CID 71361025
2-undecyl-2,3-dihydro-1H-imidazole
CID 10220150
2-Pentadecyl-2,3-dihydro-1H-imidazole
CID 14029873
1H-Imidazolium, 1,3-didodecyl-2-methyl-, chloride (1:1)
CID 139596742

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).