3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde

C15H22NO3+ — CID 7446860

IUPAC3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde
SMILESCOc1cc(C=O)ccc1OCC[NH+]1CCCCC1
InChIInChI=1S/C15H21NO3/c1-18-15-11-13(12-17)5-6-14(15)19-10-9-16-7-3-2-4-8-16/h5-6,11-12H,2-4,7-10H2,1H3/p+1
InChIKeyPIBMWNAENSUGHB-UHFFFAOYSA-O
MW264.34 g/mol
LogP0.96
Rot. Bonds6

About 3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde

3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde (PubChem CID 7446860) has the molecular formula C15H22NO3+ and a molecular weight of 264.34 g/mol. Its IUPAC name is 3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde
PubChem CID7446860
Molecular FormulaC15H22NO3+
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde
SMILESCOc1cc(C=O)ccc1OCC[NH+]1CCCCC1
InChIInChI=1S/C15H21NO3/c1-18-15-11-13(12-17)5-6-14(15)19-10-9-16-7-3-2-4-8-16/h5-6,11-12H,2-4,7-10H2,1H3/p+1
InChIKeyPIBMWNAENSUGHB-UHFFFAOYSA-O
XLogP0.96
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42300555
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde
CID 99991929
1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium
CID 2194847
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
4-[2-(2,5-dichlorophenoxy)ethoxy]-3-methoxybenzaldehyde
CID 2899329
(E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 39102516
4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2284376
4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde
CID 174439542

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde?
The IUPAC name of 3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde (CID 7446860) is 3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde.
What is the SMILES notation for 3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde?
The canonical SMILES for 3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde is COc1cc(C=O)ccc1OCC[NH+]1CCCCC1.
What is the InChIKey of 3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde?
The InChIKey is PIBMWNAENSUGHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21NO3/c1-18-15-11-13(12-17)5-6-14(15)19-10-9-16-7-3-2-4-8-16/h5-6,11-12H,2-4,7-10H2,1H3/p+1.
What are the key properties of 3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde?
3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde has a molecular weight of 264.34 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde is sourced from PubChem (CID 7446860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).