2-(4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl)ethyl-[(3,4-dimethoxyphenyl)methyl]azanium

C26H40N2O2+2 — CID 5140417

IUPAC2-(4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl)ethyl-[(3,4-dimethoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+]CCC2(Cc3ccccc3)CC(C)[NH+](C)CC2C)cc1OC
InChIInChI=1S/C26H38N2O2/c1-20-19-28(3)21(2)16-26(20,17-22-9-7-6-8-10-22)13-14-27-18-23-11-12-24(29-4)25(15-23)30-5/h6-12,15,20-21,27H,13-14,16-19H2,1-5H3/p+2
InChIKeyFYBSRGAMRKRJQM-UHFFFAOYSA-P
MW412.62 g/mol
LogP2.33
Rot. Bonds9

About 2-(4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl)ethyl-[(3,4-dimethoxyphenyl)methyl]azanium

2-(4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl)ethyl-[(3,4-dimethoxyphenyl)methyl]azanium (PubChem CID 5140417) has the molecular formula C26H40N2O2+2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 2-(4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl)ethyl-[(3,4-dimethoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name2-(4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl)ethyl-[(3,4-dimethoxyphenyl)methyl]azanium
PubChem CID5140417
Molecular FormulaC26H40N2O2+2
Molecular Weight412.62 g/mol
Exact Mass412.31
IUPAC Name2-(4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl)ethyl-[(3,4-dimethoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+]CCC2(Cc3ccccc3)CC(C)[NH+](C)CC2C)cc1OC
InChIInChI=1S/C26H38N2O2/c1-20-19-28(3)21(2)16-26(20,17-22-9-7-6-8-10-22)13-14-27-18-23-11-12-24(29-4)25(15-23)30-5/h6-12,15,20-21,27H,13-14,16-19H2,1-5H3/p+2
InChIKeyFYBSRGAMRKRJQM-UHFFFAOYSA-P
XLogP2.33
TPSA39.51 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl-[(4-methoxyphenyl)methyl]azanium
CID 7071028
(3,4-dimethoxyphenyl)methyl-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]ethyl]azanium
CID 7273743
[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
CID 7374770
2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile
CID 2055289
2-cyanoethyl-[(3,4-dimethoxyphenyl)methyl]-[2-(1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl)ethyl]azanium dichloride
CID 44658875
(3,4-dimethoxyphenyl)methyl-[2-[(2R,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7639709
(3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7639707
[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 2215420
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
(3,4-dimethoxyphenyl)methyl-[(2-fluorophenyl)methyl]azanium
CID 7452788
N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethanamine
CID 7352882
[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 2217310

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl)ethyl-[(3,4-dimethoxyphenyl)methyl]azanium?
The IUPAC name of 2-(4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl)ethyl-[(3,4-dimethoxyphenyl)methyl]azanium (CID 5140417) is 2-(4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl)ethyl-[(3,4-dimethoxyphenyl)methyl]azanium.
What is the SMILES notation for 2-(4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl)ethyl-[(3,4-dimethoxyphenyl)methyl]azanium?
The canonical SMILES for 2-(4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl)ethyl-[(3,4-dimethoxyphenyl)methyl]azanium is COc1ccc(C[NH2+]CCC2(Cc3ccccc3)CC(C)[NH+](C)CC2C)cc1OC.
What is the InChIKey of 2-(4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl)ethyl-[(3,4-dimethoxyphenyl)methyl]azanium?
The InChIKey is FYBSRGAMRKRJQM-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H38N2O2/c1-20-19-28(3)21(2)16-26(20,17-22-9-7-6-8-10-22)13-14-27-18-23-11-12-24(29-4)25(15-23)30-5/h6-12,15,20-21,27H,13-14,16-19H2,1-5H3/p+2.
What are the key properties of 2-(4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl)ethyl-[(3,4-dimethoxyphenyl)methyl]azanium?
2-(4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl)ethyl-[(3,4-dimethoxyphenyl)methyl]azanium has a molecular weight of 412.62 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl)ethyl-[(3,4-dimethoxyphenyl)methyl]azanium is sourced from PubChem (CID 5140417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).