[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium

C18H32N2O2+2 — CID 7817048

IUPAC[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium
SMILESCC[NH+]1CCC[C@H]1C[NH2+]C[C@H](O)COc1c(C)cccc1C
InChIInChI=1S/C18H30N2O2/c1-4-20-10-6-9-16(20)11-19-12-17(21)13-22-18-14(2)7-5-8-15(18)3/h5,7-8,16-17,19,21H,4,6,9-13H2,1-3H3/p+2/t16-,17-/m0/s1
InChIKeyXLADGMJAOJTUKK-IRXDYDNUSA-P
MW308.47 g/mol
LogP-0.33
Rot. Bonds8

About [(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium

[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium (PubChem CID 7817048) has the molecular formula C18H32N2O2+2 and a molecular weight of 308.47 g/mol. Its IUPAC name is [(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium.

Molecular Properties

Compound Name[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium
PubChem CID7817048
Molecular FormulaC18H32N2O2+2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium
SMILESCC[NH+]1CCC[C@H]1C[NH2+]C[C@H](O)COc1c(C)cccc1C
InChIInChI=1S/C18H30N2O2/c1-4-20-10-6-9-16(20)11-19-12-17(21)13-22-18-14(2)7-5-8-15(18)3/h5,7-8,16-17,19,21H,4,6,9-13H2,1-3H3/p+2/t16-,17-/m0/s1
InChIKeyXLADGMJAOJTUKK-IRXDYDNUSA-P
XLogP-0.33
TPSA50.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium with MolForge

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Related Compounds

[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-phenoxypropyl]azanium
CID 7024099
[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]azanium
CID 7042315
[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium
CID 7733701
1-(cyclopropylamino)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 43090638
(2S)-1-(2,6-dimethylphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 7542734
[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-(pyridin-3-ylmethyl)azanium
CID 6965606
[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium
CID 3064892
1-(2,6-dimethylphenoxy)-3-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 23739744
[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide
CID 3064891
2-(3,4-dimethoxyphenyl)ethyl-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]azanium
CID 8017012
1-(2,6-dimethylphenoxy)-3-[(2-methylcyclohexyl)amino]propan-2-ol
CID 60632624
1-[(2,2-dimethylcyclopentyl)amino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 79856512

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium?
The IUPAC name of [(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium (CID 7817048) is [(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium.
What is the SMILES notation for [(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium?
The canonical SMILES for [(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium is CC[NH+]1CCC[C@H]1C[NH2+]C[C@H](O)COc1c(C)cccc1C.
What is the InChIKey of [(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium?
The InChIKey is XLADGMJAOJTUKK-IRXDYDNUSA-P. The full InChI is InChI=1S/C18H30N2O2/c1-4-20-10-6-9-16(20)11-19-12-17(21)13-22-18-14(2)7-5-8-15(18)3/h5,7-8,16-17,19,21H,4,6,9-13H2,1-3H3/p+2/t16-,17-/m0/s1.
What are the key properties of [(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium?
[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium has a molecular weight of 308.47 g/mol, XLogP of -0.33, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium is sourced from PubChem (CID 7817048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).