3-benzyl-2-(16-methylheptadecyl)-4,5-dihydro-1H-imidazol-3-ium chloride

C28H49ClN2 — CID 23192497

IUPAC3-benzyl-2-(16-methylheptadecyl)-4,5-dihydro-1H-imidazol-3-ium chloride
SMILESCC(C)CCCCCCCCCCCCCCCC1=[N+](Cc2ccccc2)CCN1.[Cl-]
InChIInChI=1S/C28H48N2.ClH/c1-26(2)19-15-12-10-8-6-4-3-5-7-9-11-13-18-22-28-29-23-24-30(28)25-27-20-16-14-17-21-27;/h14,16-17,20-21,26H,3-13,15,18-19,22-25H2,1-2H3;1H
InChIKeyPGNVQKVHICYZSK-UHFFFAOYSA-N
MW449.17 g/mol
LogP4.71
Rot. Bonds18

About 3-benzyl-2-(16-methylheptadecyl)-4,5-dihydro-1H-imidazol-3-ium chloride

3-benzyl-2-(16-methylheptadecyl)-4,5-dihydro-1H-imidazol-3-ium chloride (PubChem CID 23192497) has the molecular formula C28H49ClN2 and a molecular weight of 449.17 g/mol. Its IUPAC name is 3-benzyl-2-(16-methylheptadecyl)-4,5-dihydro-1H-imidazol-3-ium chloride.

Molecular Properties

Compound Name3-benzyl-2-(16-methylheptadecyl)-4,5-dihydro-1H-imidazol-3-ium chloride
PubChem CID23192497
Molecular FormulaC28H49ClN2
Molecular Weight449.17 g/mol
Exact Mass448.36
IUPAC Name3-benzyl-2-(16-methylheptadecyl)-4,5-dihydro-1H-imidazol-3-ium chloride
SMILESCC(C)CCCCCCCCCCCCCCCC1=[N+](Cc2ccccc2)CCN1.[Cl-]
InChIInChI=1S/C28H48N2.ClH/c1-26(2)19-15-12-10-8-6-4-3-5-7-9-11-13-18-22-28-29-23-24-30(28)25-27-20-16-14-17-21-27;/h14,16-17,20-21,26H,3-13,15,18-19,22-25H2,1-2H3;1H
InChIKeyPGNVQKVHICYZSK-UHFFFAOYSA-N
XLogP4.71
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.17
LogP ≤ 54.71
H-Bond Donors ≤ 51
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

2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride
CID 19813580
benzyl(18-methylnonadecyl)azanium chloride
CID 57375629
3-(14-methylpentadecyl)pyridine
CID 19697272
benzyl(18-methylnonadecyl)azanium bromide
CID 87651373
ethene;3-methylbutylbenzene
CID 145421013
2-(6-methylheptyl)benzoic acid
CID 23133407
3-(5-methylhexyl)pyridine
CID 54316004
2-(16-methylheptadecyl)-3-phenyl-1H-imidazol-3-ium
CID 69395104
2,6-bis(6-methylheptyl)phenol
CID 14252215
1-chloro-3-(7-methyloctyl)benzene
CID 168947295
1-(3-benzyl-2-dodecyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol
CID 69341173
benzyl-dimethyl-[3-(16-methylheptadecylamino)propyl]azanium chloride
CID 141345422

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(16-methylheptadecyl)-4,5-dihydro-1H-imidazol-3-ium chloride?
The IUPAC name of 3-benzyl-2-(16-methylheptadecyl)-4,5-dihydro-1H-imidazol-3-ium chloride (CID 23192497) is 3-benzyl-2-(16-methylheptadecyl)-4,5-dihydro-1H-imidazol-3-ium chloride.
What is the SMILES notation for 3-benzyl-2-(16-methylheptadecyl)-4,5-dihydro-1H-imidazol-3-ium chloride?
The canonical SMILES for 3-benzyl-2-(16-methylheptadecyl)-4,5-dihydro-1H-imidazol-3-ium chloride is CC(C)CCCCCCCCCCCCCCCC1=[N+](Cc2ccccc2)CCN1.[Cl-].
What is the InChIKey of 3-benzyl-2-(16-methylheptadecyl)-4,5-dihydro-1H-imidazol-3-ium chloride?
The InChIKey is PGNVQKVHICYZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2.ClH/c1-26(2)19-15-12-10-8-6-4-3-5-7-9-11-13-18-22-28-29-23-24-30(28)25-27-20-16-14-17-21-27;/h14,16-17,20-21,26H,3-13,15,18-19,22-25H2,1-2H3;1H.
What are the key properties of 3-benzyl-2-(16-methylheptadecyl)-4,5-dihydro-1H-imidazol-3-ium chloride?
3-benzyl-2-(16-methylheptadecyl)-4,5-dihydro-1H-imidazol-3-ium chloride has a molecular weight of 449.17 g/mol, XLogP of 4.71, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(16-methylheptadecyl)-4,5-dihydro-1H-imidazol-3-ium chloride is sourced from PubChem (CID 23192497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).