2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde

C19H30NO3+ — CID 7380103

IUPAC2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1OCCCC[NH+]1C[C@@H](C)C[C@H](C)C1
InChIInChI=1S/C19H29NO3/c1-15-11-16(2)13-20(12-15)9-4-5-10-23-19-17(14-21)7-6-8-18(19)22-3/h6-8,14-16H,4-5,9-13H2,1-3H3/p+1/t15-,16-/m0/s1
InChIKeyAKJFEVXBGULWHZ-HOTGVXAUSA-O
MW320.45 g/mol
LogP2.23
Rot. Bonds8

About 2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde

2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde (PubChem CID 7380103) has the molecular formula C19H30NO3+ and a molecular weight of 320.45 g/mol. Its IUPAC name is 2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde
PubChem CID7380103
Molecular FormulaC19H30NO3+
Molecular Weight320.45 g/mol
Exact Mass320.22
IUPAC Name2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1OCCCC[NH+]1C[C@@H](C)C[C@H](C)C1
InChIInChI=1S/C19H29NO3/c1-15-11-16(2)13-20(12-15)9-4-5-10-23-19-17(14-21)7-6-8-18(19)22-3/h6-8,14-16H,4-5,9-13H2,1-3H3/p+1/t15-,16-/m0/s1
InChIKeyAKJFEVXBGULWHZ-HOTGVXAUSA-O
XLogP2.23
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde
CID 7394819
2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde
CID 7380102
3-methoxy-2-(3-piperidin-1-ium-1-ylpropoxy)benzaldehyde
CID 2200637
2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7394484
2-(2-fluoroethoxy)-3-methoxybenzaldehyde
CID 80693762
2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde
CID 99991877
2-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-methoxybenzaldehyde
CID 132649982
diethyl-[3-(2-formyl-6-methoxyphenoxy)propyl]azanium
CID 2200049
2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379355
3-methoxy-2-(methoxymethoxy)benzaldehyde
CID 11644081
(3S,5S)-3,5-dimethyl-1-[4-(2-nitrophenoxy)butyl]piperidin-1-ium
CID 2184740
1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium
CID 2262417

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde?
The IUPAC name of 2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde (CID 7380103) is 2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde is COc1cccc(C=O)c1OCCCC[NH+]1C[C@@H](C)C[C@H](C)C1.
What is the InChIKey of 2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde?
The InChIKey is AKJFEVXBGULWHZ-HOTGVXAUSA-O. The full InChI is InChI=1S/C19H29NO3/c1-15-11-16(2)13-20(12-15)9-4-5-10-23-19-17(14-21)7-6-8-18(19)22-3/h6-8,14-16H,4-5,9-13H2,1-3H3/p+1/t15-,16-/m0/s1.
What are the key properties of 2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde?
2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde has a molecular weight of 320.45 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 7380103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).