1-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride

C22H38Cl2N2O5 — CID 110182728

IUPAC1-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
SMILESCOc1cc(OCC(O)C[NH+]2CCC([NH+]3CCCCC3)CC2)cc(OC)c1OC.[Cl-].[Cl-]
InChIInChI=1S/C22H36N2O5.2ClH/c1-26-20-13-19(14-21(27-2)22(20)28-3)29-16-18(25)15-23-11-7-17(8-12-23)24-9-5-4-6-10-24;;/h13-14,17-18,25H,4-12,15-16H2,1-3H3;2*1H
InChIKeyLPBTUPOEFUWBMP-UHFFFAOYSA-N
MW481.46 g/mol
LogP-6.42
Rot. Bonds9

About 1-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride

1-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride (PubChem CID 110182728) has the molecular formula C22H38Cl2N2O5 and a molecular weight of 481.46 g/mol. Its IUPAC name is 1-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride.

Molecular Properties

Compound Name1-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
PubChem CID110182728
Molecular FormulaC22H38Cl2N2O5
Molecular Weight481.46 g/mol
Exact Mass480.22
IUPAC Name1-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
SMILESCOc1cc(OCC(O)C[NH+]2CCC([NH+]3CCCCC3)CC2)cc(OC)c1OC.[Cl-].[Cl-]
InChIInChI=1S/C22H36N2O5.2ClH/c1-26-20-13-19(14-21(27-2)22(20)28-3)29-16-18(25)15-23-11-7-17(8-12-23)24-9-5-4-6-10-24;;/h13-14,17-18,25H,4-12,15-16H2,1-3H3;2*1H
InChIKeyLPBTUPOEFUWBMP-UHFFFAOYSA-N
XLogP-6.42
TPSA66.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 5-6.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride with MolForge

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Related Compounds

1-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol chloride
CID 110182802
1-[4-(3,5-dimethoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
CID 110181910
1-[4-(4-methoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
CID 110181188
1-[4-(4-fluorophenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
CID 110181200
1-[4-(1-cyclohexyl-1-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;bis(2-hydroxy-2-oxoacetate)
CID 110183720
1-[4-(3-methylphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;dichloride;hydrate
CID 110181906
1-(cyclopentylamino)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
CID 110181265
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
CID 6942698
(2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7329915
[2-hydroxy-3-(3,4,5-trimethoxyphenoxy)propyl]-propan-2-ylazanium chloride
CID 110184547
1-cyclopentyl-2-(3,4,5-trimethoxyphenoxy)ethanamine
CID 104749742
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460

Frequently Asked Questions

What is the IUPAC name of 1-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride?
The IUPAC name of 1-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride (CID 110182728) is 1-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride.
What is the SMILES notation for 1-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride?
The canonical SMILES for 1-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride is COc1cc(OCC(O)C[NH+]2CCC([NH+]3CCCCC3)CC2)cc(OC)c1OC.[Cl-].[Cl-].
What is the InChIKey of 1-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride?
The InChIKey is LPBTUPOEFUWBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O5.2ClH/c1-26-20-13-19(14-21(27-2)22(20)28-3)29-16-18(25)15-23-11-7-17(8-12-23)24-9-5-4-6-10-24;;/h13-14,17-18,25H,4-12,15-16H2,1-3H3;2*1H.
What are the key properties of 1-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride?
1-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride has a molecular weight of 481.46 g/mol, XLogP of -6.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride is sourced from PubChem (CID 110182728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).