1,1-bis[3-(4-ethoxyphenyl)propyl]piperidin-1-ium

C27H40NO2+ — CID 137440377

IUPAC1,1-bis[3-(4-ethoxyphenyl)propyl]piperidin-1-ium
SMILESCCOc1ccc(CCC[N+]2(CCCc3ccc(OCC)cc3)CCCCC2)cc1
InChIInChI=1S/C27H40NO2/c1-3-29-26-16-12-24(13-17-26)10-8-22-28(20-6-5-7-21-28)23-9-11-25-14-18-27(19-15-25)30-4-2/h12-19H,3-11,20-23H2,1-2H3/q+1
InChIKeyXPQXRHREAGPEDB-UHFFFAOYSA-N
MW410.62 g/mol
LogP6.05
Rot. Bonds12

About 1,1-bis[3-(4-ethoxyphenyl)propyl]piperidin-1-ium

1,1-bis[3-(4-ethoxyphenyl)propyl]piperidin-1-ium (PubChem CID 137440377) has the molecular formula C27H40NO2+ and a molecular weight of 410.62 g/mol. Its IUPAC name is 1,1-bis[3-(4-ethoxyphenyl)propyl]piperidin-1-ium.

Molecular Properties

Compound Name1,1-bis[3-(4-ethoxyphenyl)propyl]piperidin-1-ium
PubChem CID137440377
Molecular FormulaC27H40NO2+
Molecular Weight410.62 g/mol
Exact Mass410.31
IUPAC Name1,1-bis[3-(4-ethoxyphenyl)propyl]piperidin-1-ium
SMILESCCOc1ccc(CCC[N+]2(CCCc3ccc(OCC)cc3)CCCCC2)cc1
InChIInChI=1S/C27H40NO2/c1-3-29-26-16-12-24(13-17-26)10-8-22-28(20-6-5-7-21-28)23-9-11-25-14-18-27(19-15-25)30-4-2/h12-19H,3-11,20-23H2,1-2H3/q+1
InChIKeyXPQXRHREAGPEDB-UHFFFAOYSA-N
XLogP6.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 56.05
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

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CID 83932178
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Frequently Asked Questions

What is the IUPAC name of 1,1-bis[3-(4-ethoxyphenyl)propyl]piperidin-1-ium?
The IUPAC name of 1,1-bis[3-(4-ethoxyphenyl)propyl]piperidin-1-ium (CID 137440377) is 1,1-bis[3-(4-ethoxyphenyl)propyl]piperidin-1-ium.
What is the SMILES notation for 1,1-bis[3-(4-ethoxyphenyl)propyl]piperidin-1-ium?
The canonical SMILES for 1,1-bis[3-(4-ethoxyphenyl)propyl]piperidin-1-ium is CCOc1ccc(CCC[N+]2(CCCc3ccc(OCC)cc3)CCCCC2)cc1.
What is the InChIKey of 1,1-bis[3-(4-ethoxyphenyl)propyl]piperidin-1-ium?
The InChIKey is XPQXRHREAGPEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40NO2/c1-3-29-26-16-12-24(13-17-26)10-8-22-28(20-6-5-7-21-28)23-9-11-25-14-18-27(19-15-25)30-4-2/h12-19H,3-11,20-23H2,1-2H3/q+1.
What are the key properties of 1,1-bis[3-(4-ethoxyphenyl)propyl]piperidin-1-ium?
1,1-bis[3-(4-ethoxyphenyl)propyl]piperidin-1-ium has a molecular weight of 410.62 g/mol, XLogP of 6.05, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[3-(4-ethoxyphenyl)propyl]piperidin-1-ium is sourced from PubChem (CID 137440377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).