1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium

C20H34N2O+2 — CID 6942698

IUPAC1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
SMILESCOc1cc(C)c(C[NH+]2CCC([NH+]3CCCCC3)CC2)cc1C
InChIInChI=1S/C20H32N2O/c1-16-14-20(23-3)17(2)13-18(16)15-21-11-7-19(8-12-21)22-9-5-4-6-10-22/h13-14,19H,4-12,15H2,1-3H3/p+2
InChIKeyQAGDSFZSOFYZTB-UHFFFAOYSA-P
MW318.51 g/mol
LogP0.93
Rot. Bonds4

About 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium

1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium (PubChem CID 6942698) has the molecular formula C20H34N2O+2 and a molecular weight of 318.51 g/mol. Its IUPAC name is 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium.

Molecular Properties

Compound Name1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
PubChem CID6942698
Molecular FormulaC20H34N2O+2
Molecular Weight318.51 g/mol
Exact Mass318.27
IUPAC Name1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
SMILESCOc1cc(C)c(C[NH+]2CCC([NH+]3CCCCC3)CC2)cc1C
InChIInChI=1S/C20H32N2O/c1-16-14-20(23-3)17(2)13-18(16)15-21-11-7-19(8-12-21)22-9-5-4-6-10-22/h13-14,19H,4-12,15H2,1-3H3/p+2
InChIKeyQAGDSFZSOFYZTB-UHFFFAOYSA-P
XLogP0.93
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium with MolForge

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Related Compounds

1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
CID 7410070
1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium
CID 7344854
[(2R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-1-ium-2-yl]methanol
CID 6938156
1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium
CID 4754357
1-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
CID 110182728
(4-methoxy-2,5-dimethylphenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
CID 7377989
1-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium
CID 4745687
1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 7101671
4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium
CID 5175463
N-(cyclohexylcarbamoyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8719636
N-(cyclohexen-1-yl)-N-cyclopropyl-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8719869
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7060345

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium?
The IUPAC name of 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium (CID 6942698) is 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium.
What is the SMILES notation for 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium?
The canonical SMILES for 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium is COc1cc(C)c(C[NH+]2CCC([NH+]3CCCCC3)CC2)cc1C.
What is the InChIKey of 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium?
The InChIKey is QAGDSFZSOFYZTB-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H32N2O/c1-16-14-20(23-3)17(2)13-18(16)15-21-11-7-19(8-12-21)22-9-5-4-6-10-22/h13-14,19H,4-12,15H2,1-3H3/p+2.
What are the key properties of 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium?
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium has a molecular weight of 318.51 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium is sourced from PubChem (CID 6942698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).