[1-benzyl-3-(octoxymethyl)imidazol-1-ium-2-yl]-diphenylmethanol chloride

C32H39ClN2O2 — CID 44889468

IUPAC[1-benzyl-3-(octoxymethyl)imidazol-1-ium-2-yl]-diphenylmethanol chloride
SMILESCCCCCCCCOCn1cc[n+](Cc2ccccc2)c1C(O)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C32H39N2O2.ClH/c1-2-3-4-5-6-16-25-36-27-34-24-23-33(26-28-17-10-7-11-18-28)31(34)32(35,29-19-12-8-13-20-29)30-21-14-9-15-22-30;/h7-15,17-24,35H,2-6,16,25-27H2,1H3;1H/q+1;/p-1
InChIKeyVLOMIJJQLCMVJB-UHFFFAOYSA-M
MW519.13 g/mol
LogP3.45
Rot. Bonds14

About [1-benzyl-3-(octoxymethyl)imidazol-1-ium-2-yl]-diphenylmethanol chloride

[1-benzyl-3-(octoxymethyl)imidazol-1-ium-2-yl]-diphenylmethanol chloride (PubChem CID 44889468) has the molecular formula C32H39ClN2O2 and a molecular weight of 519.13 g/mol. Its IUPAC name is [1-benzyl-3-(octoxymethyl)imidazol-1-ium-2-yl]-diphenylmethanol chloride.

Molecular Properties

Compound Name[1-benzyl-3-(octoxymethyl)imidazol-1-ium-2-yl]-diphenylmethanol chloride
PubChem CID44889468
Molecular FormulaC32H39ClN2O2
Molecular Weight519.13 g/mol
Exact Mass518.27
IUPAC Name[1-benzyl-3-(octoxymethyl)imidazol-1-ium-2-yl]-diphenylmethanol chloride
SMILESCCCCCCCCOCn1cc[n+](Cc2ccccc2)c1C(O)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C32H39N2O2.ClH/c1-2-3-4-5-6-16-25-36-27-34-24-23-33(26-28-17-10-7-11-18-28)31(34)32(35,29-19-12-8-13-20-29)30-21-14-9-15-22-30;/h7-15,17-24,35H,2-6,16,25-27H2,1H3;1H/q+1;/p-1
InChIKeyVLOMIJJQLCMVJB-UHFFFAOYSA-M
XLogP3.45
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.13
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-benzyl-3-(undecoxymethyl)benzimidazol-1-ium
CID 5163464
1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride
CID 10640212
1-benzyl-2-ethyl-3-tridecylimidazol-1-ium
CID 87896717
1-benzyl-2-ethyl-3-octadecylimidazol-1-ium
CID 87805529
1-benzyl-2-decyl-3-dodecylimidazol-1-ium
CID 87806376
1-benzyl-2-nonadecyl-3-nonylimidazol-1-ium
CID 87807239
1-benzyl-2-octyl-3-undecylimidazol-1-ium
CID 87895747
1-benzyl-3-octadecyl-2-undecylimidazol-1-ium
CID 87895917
1-benzyl-3-butyl-2-hexylimidazol-1-ium
CID 87809979
1-benzyl-2-dodecyl-3-propylimidazol-1-ium
CID 87809010
1-benzyl-3-heptyl-2-phenylimidazol-1-ium
CID 87811611
1-benzyl-2-pentadecyl-3-tridecylimidazol-1-ium
CID 87808948

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-3-(octoxymethyl)imidazol-1-ium-2-yl]-diphenylmethanol chloride?
The IUPAC name of [1-benzyl-3-(octoxymethyl)imidazol-1-ium-2-yl]-diphenylmethanol chloride (CID 44889468) is [1-benzyl-3-(octoxymethyl)imidazol-1-ium-2-yl]-diphenylmethanol chloride.
What is the SMILES notation for [1-benzyl-3-(octoxymethyl)imidazol-1-ium-2-yl]-diphenylmethanol chloride?
The canonical SMILES for [1-benzyl-3-(octoxymethyl)imidazol-1-ium-2-yl]-diphenylmethanol chloride is CCCCCCCCOCn1cc[n+](Cc2ccccc2)c1C(O)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of [1-benzyl-3-(octoxymethyl)imidazol-1-ium-2-yl]-diphenylmethanol chloride?
The InChIKey is VLOMIJJQLCMVJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H39N2O2.ClH/c1-2-3-4-5-6-16-25-36-27-34-24-23-33(26-28-17-10-7-11-18-28)31(34)32(35,29-19-12-8-13-20-29)30-21-14-9-15-22-30;/h7-15,17-24,35H,2-6,16,25-27H2,1H3;1H/q+1;/p-1.
What are the key properties of [1-benzyl-3-(octoxymethyl)imidazol-1-ium-2-yl]-diphenylmethanol chloride?
[1-benzyl-3-(octoxymethyl)imidazol-1-ium-2-yl]-diphenylmethanol chloride has a molecular weight of 519.13 g/mol, XLogP of 3.45, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-3-(octoxymethyl)imidazol-1-ium-2-yl]-diphenylmethanol chloride is sourced from PubChem (CID 44889468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).