[(2S)-oxolan-2-yl]methyl-(1-propylpiperidin-1-ium-4-yl)azanium

C13H28N2O+2 — CID 6935369

IUPAC[(2S)-oxolan-2-yl]methyl-(1-propylpiperidin-1-ium-4-yl)azanium
SMILESCCC[NH+]1CCC([NH2+]C[C@@H]2CCCO2)CC1
InChIInChI=1S/C13H26N2O/c1-2-7-15-8-5-12(6-9-15)14-11-13-4-3-10-16-13/h12-14H,2-11H2,1H3/p+2/t13-/m0/s1
InChIKeyXIBIFYYATXSUCM-ZDUSSCGKSA-P
MW228.38 g/mol
LogP-0.81
Rot. Bonds5

About [(2S)-oxolan-2-yl]methyl-(1-propylpiperidin-1-ium-4-yl)azanium

[(2S)-oxolan-2-yl]methyl-(1-propylpiperidin-1-ium-4-yl)azanium (PubChem CID 6935369) has the molecular formula C13H28N2O+2 and a molecular weight of 228.38 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl-(1-propylpiperidin-1-ium-4-yl)azanium.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl-(1-propylpiperidin-1-ium-4-yl)azanium
PubChem CID6935369
Molecular FormulaC13H28N2O+2
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name[(2S)-oxolan-2-yl]methyl-(1-propylpiperidin-1-ium-4-yl)azanium
SMILESCCC[NH+]1CCC([NH2+]C[C@@H]2CCCO2)CC1
InChIInChI=1S/C13H26N2O/c1-2-7-15-8-5-12(6-9-15)14-11-13-4-3-10-16-13/h12-14H,2-11H2,1H3/p+2/t13-/m0/s1
InChIKeyXIBIFYYATXSUCM-ZDUSSCGKSA-P
XLogP-0.81
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[(2R)-oxolan-2-yl]methyl-(1-propylpiperidin-1-ium-4-yl)azanium
CID 6935368
2-methoxyethyl-(1-propylpiperidin-1-ium-4-yl)azanium
CID 2058061
[(2S)-oxolan-2-yl]methyl-propan-2-ylazanium
CID 7015881
(2R)-2-ethyloxolane
CID 641529
azane;2-ethyloxolane
CID 174465001
(2S)-2-(2,2-dimethylpropyl)oxolane
CID 58780523
(2R)-2-(2,2-dimethylpropyl)oxolane
CID 58780469
2-tetradecyloxolane
CID 10683364
oxolan-2-ylmethyl(dipropyl)sulfanium
CID 173412395
1-(oxolan-2-yl)butane-2,2-diol
CID 141149277
2-ethyloxolane;trifluoroborane
CID 175114476
2-(2,2-dimethylpropyl)oxolane;ethane
CID 155737583

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl-(1-propylpiperidin-1-ium-4-yl)azanium?
The IUPAC name of [(2S)-oxolan-2-yl]methyl-(1-propylpiperidin-1-ium-4-yl)azanium (CID 6935369) is [(2S)-oxolan-2-yl]methyl-(1-propylpiperidin-1-ium-4-yl)azanium.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl-(1-propylpiperidin-1-ium-4-yl)azanium?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl-(1-propylpiperidin-1-ium-4-yl)azanium is CCC[NH+]1CCC([NH2+]C[C@@H]2CCCO2)CC1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl-(1-propylpiperidin-1-ium-4-yl)azanium?
The InChIKey is XIBIFYYATXSUCM-ZDUSSCGKSA-P. The full InChI is InChI=1S/C13H26N2O/c1-2-7-15-8-5-12(6-9-15)14-11-13-4-3-10-16-13/h12-14H,2-11H2,1H3/p+2/t13-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl-(1-propylpiperidin-1-ium-4-yl)azanium?
[(2S)-oxolan-2-yl]methyl-(1-propylpiperidin-1-ium-4-yl)azanium has a molecular weight of 228.38 g/mol, XLogP of -0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl-(1-propylpiperidin-1-ium-4-yl)azanium is sourced from PubChem (CID 6935369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).