1-[2-[1-(4-methoxyphenyl)-2,2-dimethylpropoxy]ethyl]-1-methylpiperidin-1-ium

C20H34NO2+ — CID 3030651

IUPAC1-[2-[1-(4-methoxyphenyl)-2,2-dimethylpropoxy]ethyl]-1-methylpiperidin-1-ium
SMILESCOc1ccc(C(OCC[N+]2(C)CCCCC2)C(C)(C)C)cc1
InChIInChI=1S/C20H34NO2/c1-20(2,3)19(17-9-11-18(22-5)12-10-17)23-16-15-21(4)13-7-6-8-14-21/h9-12,19H,6-8,13-16H2,1-5H3/q+1
InChIKeyFHAGVMIJTGKFFL-UHFFFAOYSA-N
MW320.50 g/mol
LogP4.43
Rot. Bonds6

About 1-[2-[1-(4-methoxyphenyl)-2,2-dimethylpropoxy]ethyl]-1-methylpiperidin-1-ium

1-[2-[1-(4-methoxyphenyl)-2,2-dimethylpropoxy]ethyl]-1-methylpiperidin-1-ium (PubChem CID 3030651) has the molecular formula C20H34NO2+ and a molecular weight of 320.50 g/mol. Its IUPAC name is 1-[2-[1-(4-methoxyphenyl)-2,2-dimethylpropoxy]ethyl]-1-methylpiperidin-1-ium.

Molecular Properties

Compound Name1-[2-[1-(4-methoxyphenyl)-2,2-dimethylpropoxy]ethyl]-1-methylpiperidin-1-ium
PubChem CID3030651
Molecular FormulaC20H34NO2+
Molecular Weight320.50 g/mol
Exact Mass320.26
IUPAC Name1-[2-[1-(4-methoxyphenyl)-2,2-dimethylpropoxy]ethyl]-1-methylpiperidin-1-ium
SMILESCOc1ccc(C(OCC[N+]2(C)CCCCC2)C(C)(C)C)cc1
InChIInChI=1S/C20H34NO2/c1-20(2,3)19(17-9-11-18(22-5)12-10-17)23-16-15-21(4)13-7-6-8-14-21/h9-12,19H,6-8,13-16H2,1-5H3/q+1
InChIKeyFHAGVMIJTGKFFL-UHFFFAOYSA-N
XLogP4.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-[1-(4-methoxyphenyl)-2,2-dimethylpropoxy]pentan-3-amine
CID 3026403
1-methoxy-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 67966968
2-(azepan-1-yl)-1-(4-methoxyphenyl)-2-methylpropan-1-amine
CID 79050763
2-(3,3-dimethylbutan-2-ylamino)-1-(4-methoxyphenyl)ethanol
CID 111333995
1-(1-chloro-3,3-dimethylbutyl)-4-methoxybenzene
CID 63429185
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,2-dimethylpropanamide
CID 51173094
1-[2-chloro-1-(4-methoxyphenyl)ethyl]piperidine
CID 82088353
2-hydroxy-5-(4-methoxyphenyl)-2,6,6-trimethylheptan-3-one
CID 101413027
2-(azepan-1-yl)-1-(4-methoxyphenyl)ethanol
CID 54944635
1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene
CID 125465408
[(S)-cyclopropyl-(4-methoxyphenyl)methyl]azanium
CID 7557024
3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid
CID 117245121

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-methoxyphenyl)-2,2-dimethylpropoxy]ethyl]-1-methylpiperidin-1-ium?
The IUPAC name of 1-[2-[1-(4-methoxyphenyl)-2,2-dimethylpropoxy]ethyl]-1-methylpiperidin-1-ium (CID 3030651) is 1-[2-[1-(4-methoxyphenyl)-2,2-dimethylpropoxy]ethyl]-1-methylpiperidin-1-ium.
What is the SMILES notation for 1-[2-[1-(4-methoxyphenyl)-2,2-dimethylpropoxy]ethyl]-1-methylpiperidin-1-ium?
The canonical SMILES for 1-[2-[1-(4-methoxyphenyl)-2,2-dimethylpropoxy]ethyl]-1-methylpiperidin-1-ium is COc1ccc(C(OCC[N+]2(C)CCCCC2)C(C)(C)C)cc1.
What is the InChIKey of 1-[2-[1-(4-methoxyphenyl)-2,2-dimethylpropoxy]ethyl]-1-methylpiperidin-1-ium?
The InChIKey is FHAGVMIJTGKFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34NO2/c1-20(2,3)19(17-9-11-18(22-5)12-10-17)23-16-15-21(4)13-7-6-8-14-21/h9-12,19H,6-8,13-16H2,1-5H3/q+1.
What are the key properties of 1-[2-[1-(4-methoxyphenyl)-2,2-dimethylpropoxy]ethyl]-1-methylpiperidin-1-ium?
1-[2-[1-(4-methoxyphenyl)-2,2-dimethylpropoxy]ethyl]-1-methylpiperidin-1-ium has a molecular weight of 320.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-methoxyphenyl)-2,2-dimethylpropoxy]ethyl]-1-methylpiperidin-1-ium is sourced from PubChem (CID 3030651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).