2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde

Name: 2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₈H₂₈NO₃+ — CID 7394484

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde

SMILESC[C@H]1C[C@H](C)C[NH+](CCOCCOc2ccccc2C=O)C1

InChIInChI=1S/C18H27NO3/c1-15-11-16(2)13-19(12-15)7-8-21-9-10-22-18-6-4-3-5-17(18)14-20/h3-6,14-16H,7-13H2,1-2H3/p+1/t15-,16-/m0/s1

InChIKeyBDEQYUAOPANISD-HOTGVXAUSA-O

MW306.43 g/mol

LogP1.46

Rot. Bonds8

About 2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde

2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde (PubChem CID 7394484) has the molecular formula C₁₈H₂₈NO₃+ and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde.

Molecular Properties

Compound Name	2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
PubChem CID	7394484
Molecular Formula	C₁₈H₂₈NO₃+
Molecular Weight	306.43 g/mol
Exact Mass	306.21
IUPAC Name	2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
SMILES	C[C@H]1C[C@H](C)C[NH+](CCOCCOc2ccccc2C=O)C1
InChI	InChI=1S/C18H27NO3/c1-15-11-16(2)13-19(12-15)7-8-21-9-10-22-18-6-4-3-5-17(18)14-20/h3-6,14-16H,7-13H2,1-2H3/p+1/t15-,16-/m0/s1
InChIKey	BDEQYUAOPANISD-HOTGVXAUSA-O
XLogP	1.46
TPSA	39.97 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	22
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.43
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde?

The IUPAC name of 2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde (CID 7394484) is 2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde.

What is the SMILES notation for 2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde?

The canonical SMILES for 2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde is C[C@H]1C[C@H](C)C[NH+](CCOCCOc2ccccc2C=O)C1.

What is the InChIKey of 2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde?

The InChIKey is BDEQYUAOPANISD-HOTGVXAUSA-O. The full InChI is InChI=1S/C18H27NO3/c1-15-11-16(2)13-19(12-15)7-8-21-9-10-22-18-6-4-3-5-17(18)14-20/h3-6,14-16H,7-13H2,1-2H3/p+1/t15-,16-/m0/s1.

What are the key properties of 2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde?

2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde has a molecular weight of 306.43 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde is sourced from PubChem (CID 7394484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 7394484 — identifiers, structure, computed properties (public domain)

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