1-benzyl-3-butyl-2-heptyl-4,5-dihydroimidazol-1-ium chloride

C21H35ClN2 — CID 88833226

IUPAC1-benzyl-3-butyl-2-heptyl-4,5-dihydroimidazol-1-ium chloride
SMILESCCCCCCCC1=[N+](Cc2ccccc2)CCN1CCCC.[Cl-]
InChIInChI=1S/C21H35N2.ClH/c1-3-5-7-8-12-15-21-22(16-6-4-2)17-18-23(21)19-20-13-10-9-11-14-20;/h9-11,13-14H,3-8,12,15-19H2,1-2H3;1H/q+1;/p-1
InChIKeyDMWNLRJKBLLLFB-UHFFFAOYSA-M
MW350.98 g/mol
LogP2.08
Rot. Bonds11

About 1-benzyl-3-butyl-2-heptyl-4,5-dihydroimidazol-1-ium chloride

1-benzyl-3-butyl-2-heptyl-4,5-dihydroimidazol-1-ium chloride (PubChem CID 88833226) has the molecular formula C21H35ClN2 and a molecular weight of 350.98 g/mol. Its IUPAC name is 1-benzyl-3-butyl-2-heptyl-4,5-dihydroimidazol-1-ium chloride.

Molecular Properties

Compound Name1-benzyl-3-butyl-2-heptyl-4,5-dihydroimidazol-1-ium chloride
PubChem CID88833226
Molecular FormulaC21H35ClN2
Molecular Weight350.98 g/mol
Exact Mass350.25
IUPAC Name1-benzyl-3-butyl-2-heptyl-4,5-dihydroimidazol-1-ium chloride
SMILESCCCCCCCC1=[N+](Cc2ccccc2)CCN1CCCC.[Cl-]
InChIInChI=1S/C21H35N2.ClH/c1-3-5-7-8-12-15-21-22(16-6-4-2)17-18-23(21)19-20-13-10-9-11-14-20;/h9-11,13-14H,3-8,12,15-19H2,1-2H3;1H/q+1;/p-1
InChIKeyDMWNLRJKBLLLFB-UHFFFAOYSA-M
XLogP2.08
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.98
LogP ≤ 52.08
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-(3-benzyl-2-dodecyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol
CID 69341173
2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride
CID 19813580
octylbenzene
CID 16607
pentanonacontylbenzene
CID 165359347
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
1-benzyl-3-butyl-2-hexylimidazol-1-ium
CID 87809979
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-butyl-2-heptyl-4,5-dihydroimidazol-1-ium chloride?
The IUPAC name of 1-benzyl-3-butyl-2-heptyl-4,5-dihydroimidazol-1-ium chloride (CID 88833226) is 1-benzyl-3-butyl-2-heptyl-4,5-dihydroimidazol-1-ium chloride.
What is the SMILES notation for 1-benzyl-3-butyl-2-heptyl-4,5-dihydroimidazol-1-ium chloride?
The canonical SMILES for 1-benzyl-3-butyl-2-heptyl-4,5-dihydroimidazol-1-ium chloride is CCCCCCCC1=[N+](Cc2ccccc2)CCN1CCCC.[Cl-].
What is the InChIKey of 1-benzyl-3-butyl-2-heptyl-4,5-dihydroimidazol-1-ium chloride?
The InChIKey is DMWNLRJKBLLLFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H35N2.ClH/c1-3-5-7-8-12-15-21-22(16-6-4-2)17-18-23(21)19-20-13-10-9-11-14-20;/h9-11,13-14H,3-8,12,15-19H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-3-butyl-2-heptyl-4,5-dihydroimidazol-1-ium chloride?
1-benzyl-3-butyl-2-heptyl-4,5-dihydroimidazol-1-ium chloride has a molecular weight of 350.98 g/mol, XLogP of 2.08, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-butyl-2-heptyl-4,5-dihydroimidazol-1-ium chloride is sourced from PubChem (CID 88833226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).