3-(benzhydryloxymethyl)-1,1-dimethylpiperidin-1-ium bromide

C21H28BrNO — CID 3025133

IUPAC3-(benzhydryloxymethyl)-1,1-dimethylpiperidin-1-ium bromide
SMILESC[N+]1(C)CCCC(COC(c2ccccc2)c2ccccc2)C1.[Br-]
InChIInChI=1S/C21H28NO.BrH/c1-22(2)15-9-10-18(16-22)17-23-21(19-11-5-3-6-12-19)20-13-7-4-8-14-20;/h3-8,11-14,18,21H,9-10,15-17H2,1-2H3;1H/q+1;/p-1
InChIKeyUXBXQFIZGAOVFH-UHFFFAOYSA-M
MW390.37 g/mol
LogP1.28
Rot. Bonds5

About 3-(benzhydryloxymethyl)-1,1-dimethylpiperidin-1-ium bromide

3-(benzhydryloxymethyl)-1,1-dimethylpiperidin-1-ium bromide (PubChem CID 3025133) has the molecular formula C21H28BrNO and a molecular weight of 390.37 g/mol. Its IUPAC name is 3-(benzhydryloxymethyl)-1,1-dimethylpiperidin-1-ium bromide.

Molecular Properties

Compound Name3-(benzhydryloxymethyl)-1,1-dimethylpiperidin-1-ium bromide
PubChem CID3025133
Molecular FormulaC21H28BrNO
Molecular Weight390.37 g/mol
Exact Mass389.14
IUPAC Name3-(benzhydryloxymethyl)-1,1-dimethylpiperidin-1-ium bromide
SMILESC[N+]1(C)CCCC(COC(c2ccccc2)c2ccccc2)C1.[Br-]
InChIInChI=1S/C21H28NO.BrH/c1-22(2)15-9-10-18(16-22)17-23-21(19-11-5-3-6-12-19)20-13-7-4-8-14-20;/h3-8,11-14,18,21H,9-10,15-17H2,1-2H3;1H/q+1;/p-1
InChIKeyUXBXQFIZGAOVFH-UHFFFAOYSA-M
XLogP1.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzhydryloxymethyl)-1,1-dimethylpiperidin-1-ium bromide?
The IUPAC name of 3-(benzhydryloxymethyl)-1,1-dimethylpiperidin-1-ium bromide (CID 3025133) is 3-(benzhydryloxymethyl)-1,1-dimethylpiperidin-1-ium bromide.
What is the SMILES notation for 3-(benzhydryloxymethyl)-1,1-dimethylpiperidin-1-ium bromide?
The canonical SMILES for 3-(benzhydryloxymethyl)-1,1-dimethylpiperidin-1-ium bromide is C[N+]1(C)CCCC(COC(c2ccccc2)c2ccccc2)C1.[Br-].
What is the InChIKey of 3-(benzhydryloxymethyl)-1,1-dimethylpiperidin-1-ium bromide?
The InChIKey is UXBXQFIZGAOVFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28NO.BrH/c1-22(2)15-9-10-18(16-22)17-23-21(19-11-5-3-6-12-19)20-13-7-4-8-14-20;/h3-8,11-14,18,21H,9-10,15-17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(benzhydryloxymethyl)-1,1-dimethylpiperidin-1-ium bromide?
3-(benzhydryloxymethyl)-1,1-dimethylpiperidin-1-ium bromide has a molecular weight of 390.37 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzhydryloxymethyl)-1,1-dimethylpiperidin-1-ium bromide is sourced from PubChem (CID 3025133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).