4-(4-ethoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile

C16H23N2O+ — CID 826414

IUPAC4-(4-ethoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile
SMILESCCOc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1
InChIInChI=1S/C16H23N2O/c1-4-19-15-7-5-14(6-8-15)16(13-17)9-11-18(2,3)12-10-16/h5-8H,4,9-12H2,1-3H3/q+1
InChIKeyVWQPCZQYPZWYOH-UHFFFAOYSA-N
MW259.37 g/mol
LogP2.72
Rot. Bonds3

About 4-(4-ethoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile

4-(4-ethoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile (PubChem CID 826414) has the molecular formula C16H23N2O+ and a molecular weight of 259.37 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile
PubChem CID826414
Molecular FormulaC16H23N2O+
Molecular Weight259.37 g/mol
Exact Mass259.18
IUPAC Name4-(4-ethoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile
SMILESCCOc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1
InChIInChI=1S/C16H23N2O/c1-4-19-15-7-5-14(6-8-15)16(13-17)9-11-18(2,3)12-10-16/h5-8H,4,9-12H2,1-3H3/q+1
InChIKeyVWQPCZQYPZWYOH-UHFFFAOYSA-N
XLogP2.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile?
The IUPAC name of 4-(4-ethoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile (CID 826414) is 4-(4-ethoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile.
What is the SMILES notation for 4-(4-ethoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile?
The canonical SMILES for 4-(4-ethoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile is CCOc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile?
The InChIKey is VWQPCZQYPZWYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N2O/c1-4-19-15-7-5-14(6-8-15)16(13-17)9-11-18(2,3)12-10-16/h5-8H,4,9-12H2,1-3H3/q+1.
What are the key properties of 4-(4-ethoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile?
4-(4-ethoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile has a molecular weight of 259.37 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile is sourced from PubChem (CID 826414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).