[(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

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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).