benzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium

C22H32N2O2+2 — CID 7325691

IUPACbenzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
SMILESCOc1ccc(OC)c(C[NH+]2CCC([NH+](C)Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H30N2O2/c1-23(16-18-7-5-4-6-8-18)20-11-13-24(14-12-20)17-19-15-21(25-2)9-10-22(19)26-3/h4-10,15,20H,11-14,16-17H2,1-3H3/p+2
InChIKeyUBPOCWQFOXLSCL-UHFFFAOYSA-P
MW356.51 g/mol
LogP0.97
Rot. Bonds7

About benzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium

benzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium (PubChem CID 7325691) has the molecular formula C22H32N2O2+2 and a molecular weight of 356.51 g/mol. Its IUPAC name is benzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium.

Molecular Properties

Compound Namebenzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
PubChem CID7325691
Molecular FormulaC22H32N2O2+2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Namebenzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
SMILESCOc1ccc(OC)c(C[NH+]2CCC([NH+](C)Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H30N2O2/c1-23(16-18-7-5-4-6-8-18)20-11-13-24(14-12-20)17-19-15-21(25-2)9-10-22(19)26-3/h4-10,15,20H,11-14,16-17H2,1-3H3/p+2
InChIKeyUBPOCWQFOXLSCL-UHFFFAOYSA-P
XLogP0.97
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4743388
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7098465
benzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
CID 4124603
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 4741913
1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium
CID 4754357
1-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium
CID 4745687
(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol
CID 2173552
benzyl-ethyl-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]azanium
CID 4517287
1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium
CID 4741512
1-[(4-methoxyphenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755149
benzyl-[(2,5-dimethoxyphenyl)methyl]azanium
CID 6963477
1-[(2-methoxyphenyl)methyl]-4-methylpiperidin-1-ium
CID 7321439

Frequently Asked Questions

What is the IUPAC name of benzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium?
The IUPAC name of benzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium (CID 7325691) is benzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium.
What is the SMILES notation for benzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium?
The canonical SMILES for benzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium is COc1ccc(OC)c(C[NH+]2CCC([NH+](C)Cc3ccccc3)CC2)c1.
What is the InChIKey of benzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium?
The InChIKey is UBPOCWQFOXLSCL-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H30N2O2/c1-23(16-18-7-5-4-6-8-18)20-11-13-24(14-12-20)17-19-15-21(25-2)9-10-22(19)26-3/h4-10,15,20H,11-14,16-17H2,1-3H3/p+2.
What are the key properties of benzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium?
benzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium has a molecular weight of 356.51 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium is sourced from PubChem (CID 7325691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).