[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-phenoxypropyl]azanium

C16H28N2O2+2 — CID 7024099

IUPAC[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-phenoxypropyl]azanium
SMILESCC[NH+]1CCC[C@H]1C[NH2+]C[C@H](O)COc1ccccc1
InChIInChI=1S/C16H26N2O2/c1-2-18-10-6-7-14(18)11-17-12-15(19)13-20-16-8-4-3-5-9-16/h3-5,8-9,14-15,17,19H,2,6-7,10-13H2,1H3/p+2/t14-,15-/m0/s1
InChIKeyMYZHMUCEOWWVOD-GJZGRUSLSA-P
MW280.41 g/mol
LogP-0.94
Rot. Bonds8

About [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-phenoxypropyl]azanium

[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-phenoxypropyl]azanium (PubChem CID 7024099) has the molecular formula C16H28N2O2+2 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-phenoxypropyl]azanium.

Molecular Properties

Compound Name[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-phenoxypropyl]azanium
PubChem CID7024099
Molecular FormulaC16H28N2O2+2
Molecular Weight280.41 g/mol
Exact Mass280.21
IUPAC Name[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-phenoxypropyl]azanium
SMILESCC[NH+]1CCC[C@H]1C[NH2+]C[C@H](O)COc1ccccc1
InChIInChI=1S/C16H26N2O2/c1-2-18-10-6-7-14(18)11-17-12-15(19)13-20-16-8-4-3-5-9-16/h3-5,8-9,14-15,17,19H,2,6-7,10-13H2,1H3/p+2/t14-,15-/m0/s1
InChIKeyMYZHMUCEOWWVOD-GJZGRUSLSA-P
XLogP-0.94
TPSA50.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-phenoxypropyl]azanium with MolForge

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Related Compounds

[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium
CID 7817048
[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]azanium
CID 7042315
[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-(pyridin-3-ylmethyl)azanium
CID 6965606
[(2R)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylazaniumyl]propoxy]phenoxy]propyl]-[[(2S)-oxolan-2-yl]methyl]azanium
CID 7127778
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium
CID 7352957
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460
1-[cyclobutyl(methyl)amino]-3-phenoxypropan-2-ol
CID 111488962
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 111113995
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
ethane;2-methylpropane;tris(3-phenoxypropane-1,2-diol);propane
CID 162110653
[(1R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]azaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium
CID 2093747
(4-chlorophenyl)methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium
CID 2077749

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-phenoxypropyl]azanium?
The IUPAC name of [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-phenoxypropyl]azanium (CID 7024099) is [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-phenoxypropyl]azanium.
What is the SMILES notation for [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-phenoxypropyl]azanium?
The canonical SMILES for [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-phenoxypropyl]azanium is CC[NH+]1CCC[C@H]1C[NH2+]C[C@H](O)COc1ccccc1.
What is the InChIKey of [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-phenoxypropyl]azanium?
The InChIKey is MYZHMUCEOWWVOD-GJZGRUSLSA-P. The full InChI is InChI=1S/C16H26N2O2/c1-2-18-10-6-7-14(18)11-17-12-15(19)13-20-16-8-4-3-5-9-16/h3-5,8-9,14-15,17,19H,2,6-7,10-13H2,1H3/p+2/t14-,15-/m0/s1.
What are the key properties of [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-phenoxypropyl]azanium?
[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-phenoxypropyl]azanium has a molecular weight of 280.41 g/mol, XLogP of -0.94, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-phenoxypropyl]azanium is sourced from PubChem (CID 7024099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).