2-[3-benzyl-2-(16-methylheptadecyl)imidazolidin-1-ium-1-yl]ethanol chloride

C30H55ClN2O — CID 131716422

IUPAC2-[3-benzyl-2-(16-methylheptadecyl)imidazolidin-1-ium-1-yl]ethanol chloride
SMILESCC(C)CCCCCCCCCCCCCCCC1N(Cc2ccccc2)CC[NH+]1CCO.[Cl-]
InChIInChI=1S/C30H54N2O.ClH/c1-28(2)19-15-12-10-8-6-4-3-5-7-9-11-13-18-22-30-31(25-26-33)23-24-32(30)27-29-20-16-14-17-21-29;/h14,16-17,20-21,28,30,33H,3-13,15,18-19,22-27H2,1-2H3;1H
InChIKeyGTIAJPKITLIJHO-UHFFFAOYSA-N
MW495.24 g/mol
LogP3.22
Rot. Bonds20

About 2-[3-benzyl-2-(16-methylheptadecyl)imidazolidin-1-ium-1-yl]ethanol chloride

2-[3-benzyl-2-(16-methylheptadecyl)imidazolidin-1-ium-1-yl]ethanol chloride (PubChem CID 131716422) has the molecular formula C30H55ClN2O and a molecular weight of 495.24 g/mol. Its IUPAC name is 2-[3-benzyl-2-(16-methylheptadecyl)imidazolidin-1-ium-1-yl]ethanol chloride.

Molecular Properties

Compound Name2-[3-benzyl-2-(16-methylheptadecyl)imidazolidin-1-ium-1-yl]ethanol chloride
PubChem CID131716422
Molecular FormulaC30H55ClN2O
Molecular Weight495.24 g/mol
Exact Mass494.40
IUPAC Name2-[3-benzyl-2-(16-methylheptadecyl)imidazolidin-1-ium-1-yl]ethanol chloride
SMILESCC(C)CCCCCCCCCCCCCCCC1N(Cc2ccccc2)CC[NH+]1CCO.[Cl-]
InChIInChI=1S/C30H54N2O.ClH/c1-28(2)19-15-12-10-8-6-4-3-5-7-9-11-13-18-22-30-31(25-26-33)23-24-32(30)27-29-20-16-14-17-21-29;/h14,16-17,20-21,28,30,33H,3-13,15,18-19,22-27H2,1-2H3;1H
InChIKeyGTIAJPKITLIJHO-UHFFFAOYSA-N
XLogP3.22
TPSA27.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.24
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-4-benzyl-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 98575530
2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride
CID 19813580
(6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol
CID 99978630
1-benzyl-6-methylpiperidine-3,4-diol
CID 6421584
(2S)-1-benzyl-4-[(1R)-1-phenylethyl]-2-(2-phenylethyl)piperazine
CID 11964187
tert-butyl 4-benzyl-3-(3-hydroxypropyl)piperazine-1-carboxylate
CID 23247137
2-[(3R,4R,5S)-1-benzyl-5-methyl-4-(methylamino)pyrrolidin-3-yl]ethanol
CID 100988546
2-(1-benzylpyrrolidin-2-yl)ethanol;ethane
CID 142002278
2-[(2S)-1-(3-methylbutyl)-4-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 29208638
2-benzyl-5-(6-hydroxyheptyl)-1-methylpyrrolidin-3-ol
CID 163117310
4-(1-benzylpiperidin-2-yl)butan-2-ol
CID 83982325
1-(4-benzylpiperazin-1-yl)-5-methylhexan-1-one
CID 143244837

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-2-(16-methylheptadecyl)imidazolidin-1-ium-1-yl]ethanol chloride?
The IUPAC name of 2-[3-benzyl-2-(16-methylheptadecyl)imidazolidin-1-ium-1-yl]ethanol chloride (CID 131716422) is 2-[3-benzyl-2-(16-methylheptadecyl)imidazolidin-1-ium-1-yl]ethanol chloride.
What is the SMILES notation for 2-[3-benzyl-2-(16-methylheptadecyl)imidazolidin-1-ium-1-yl]ethanol chloride?
The canonical SMILES for 2-[3-benzyl-2-(16-methylheptadecyl)imidazolidin-1-ium-1-yl]ethanol chloride is CC(C)CCCCCCCCCCCCCCCC1N(Cc2ccccc2)CC[NH+]1CCO.[Cl-].
What is the InChIKey of 2-[3-benzyl-2-(16-methylheptadecyl)imidazolidin-1-ium-1-yl]ethanol chloride?
The InChIKey is GTIAJPKITLIJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N2O.ClH/c1-28(2)19-15-12-10-8-6-4-3-5-7-9-11-13-18-22-30-31(25-26-33)23-24-32(30)27-29-20-16-14-17-21-29;/h14,16-17,20-21,28,30,33H,3-13,15,18-19,22-27H2,1-2H3;1H.
What are the key properties of 2-[3-benzyl-2-(16-methylheptadecyl)imidazolidin-1-ium-1-yl]ethanol chloride?
2-[3-benzyl-2-(16-methylheptadecyl)imidazolidin-1-ium-1-yl]ethanol chloride has a molecular weight of 495.24 g/mol, XLogP of 3.22, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-2-(16-methylheptadecyl)imidazolidin-1-ium-1-yl]ethanol chloride is sourced from PubChem (CID 131716422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).