1,1-dimethyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidin-1-ium bromide

C22H30BrNO — CID 3047852

IUPAC1,1-dimethyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidin-1-ium bromide
SMILESCc1ccc(C(OCC2CCCC[N+]2(C)C)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C22H30NO.BrH/c1-18-12-14-20(15-13-18)22(19-9-5-4-6-10-19)24-17-21-11-7-8-16-23(21,2)3;/h4-6,9-10,12-15,21-22H,7-8,11,16-17H2,1-3H3;1H/q+1;/p-1
InChIKeyDJJOASJXEODSJF-UHFFFAOYSA-M
MW404.39 g/mol
LogP1.73
Rot. Bonds5

About 1,1-dimethyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidin-1-ium bromide

1,1-dimethyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidin-1-ium bromide (PubChem CID 3047852) has the molecular formula C22H30BrNO and a molecular weight of 404.39 g/mol. Its IUPAC name is 1,1-dimethyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidin-1-ium bromide.

Molecular Properties

Compound Name1,1-dimethyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidin-1-ium bromide
PubChem CID3047852
Molecular FormulaC22H30BrNO
Molecular Weight404.39 g/mol
Exact Mass403.15
IUPAC Name1,1-dimethyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidin-1-ium bromide
SMILESCc1ccc(C(OCC2CCCC[N+]2(C)C)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C22H30NO.BrH/c1-18-12-14-20(15-13-18)22(19-9-5-4-6-10-19)24-17-21-11-7-8-16-23(21,2)3;/h4-6,9-10,12-15,21-22H,7-8,11,16-17H2,1-3H3;1H/q+1;/p-1
InChIKeyDJJOASJXEODSJF-UHFFFAOYSA-M
XLogP1.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.73
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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Related Compounds

2-[[(4-methylphenyl)-phenylmethoxy]methyl]oxirane
CID 3549326
(2R)-2-[[(R)-(4-methylphenyl)-phenylmethoxy]methyl]oxirane
CID 2507782
N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]cyclohexanamine
CID 23276329
2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]phenol
CID 146188961
(Z)-but-2-enedioic acid;1-methyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidine
CID 70591601
1-methyl-4-[phenyl(propoxy)methyl]benzene
CID 54382280
[2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-4-methylphenyl] 2-methylpropanoate
CID 156687158
2-(benzhydryloxymethyl)-1-methylpiperidine
CID 23337120
(3aS,7aS)-2-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129376735
trimethyl-[2-[(S)-(4-methylphenyl)-phenylmethoxy]ethyl]azanium
CID 786818
(2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol
CID 2087372
4-[cyclopropylmethoxy(phenyl)methyl]-1-fluoro-2-methylbenzene
CID 123624962

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidin-1-ium bromide?
The IUPAC name of 1,1-dimethyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidin-1-ium bromide (CID 3047852) is 1,1-dimethyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidin-1-ium bromide.
What is the SMILES notation for 1,1-dimethyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidin-1-ium bromide?
The canonical SMILES for 1,1-dimethyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidin-1-ium bromide is Cc1ccc(C(OCC2CCCC[N+]2(C)C)c2ccccc2)cc1.[Br-].
What is the InChIKey of 1,1-dimethyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidin-1-ium bromide?
The InChIKey is DJJOASJXEODSJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30NO.BrH/c1-18-12-14-20(15-13-18)22(19-9-5-4-6-10-19)24-17-21-11-7-8-16-23(21,2)3;/h4-6,9-10,12-15,21-22H,7-8,11,16-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,1-dimethyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidin-1-ium bromide?
1,1-dimethyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidin-1-ium bromide has a molecular weight of 404.39 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidin-1-ium bromide is sourced from PubChem (CID 3047852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).