2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride

C16H25ClN2 — CID 14634

IUPAC2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride
SMILESCc1cc(C(C)(C)C)cc(C)c1CC1=NCC[NH2+]1.[Cl-]
InChIInChI=1S/C16H24N2.ClH/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15;/h8-9H,6-7,10H2,1-5H3,(H,17,18);1H
InChIKeyYGWFCQYETHJKNX-UHFFFAOYSA-N
MW280.84 g/mol
LogP-0.88
Rot. Bonds2

About 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride

2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride (PubChem CID 14634) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride.

Molecular Properties

Compound Name2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride
PubChem CID14634
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride
SMILESCc1cc(C(C)(C)C)cc(C)c1CC1=NCC[NH2+]1.[Cl-]
InChIInChI=1S/C16H24N2.ClH/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15;/h8-9H,6-7,10H2,1-5H3,(H,17,18);1H
InChIKeyYGWFCQYETHJKNX-UHFFFAOYSA-N
XLogP-0.88
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride?
The IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride (CID 14634) is 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride.
What is the SMILES notation for 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride?
The canonical SMILES for 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride is Cc1cc(C(C)(C)C)cc(C)c1CC1=NCC[NH2+]1.[Cl-].
What is the InChIKey of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride?
The InChIKey is YGWFCQYETHJKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2.ClH/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15;/h8-9H,6-7,10H2,1-5H3,(H,17,18);1H.
What are the key properties of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride?
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride has a molecular weight of 280.84 g/mol, XLogP of -0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride is sourced from PubChem (CID 14634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).