ethyl-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propyl]azanium

C11H26N2O+2 — CID 2056034

IUPACethyl-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propyl]azanium
SMILESCC[NH2+]C[C@H](O)C[NH+]1CCC(C)CC1
InChIInChI=1S/C11H24N2O/c1-3-12-8-11(14)9-13-6-4-10(2)5-7-13/h10-12,14H,3-9H2,1-2H3/p+2/t11-/m0/s1
InChIKeyAGYHCMWTZRGOOK-NSHDSACASA-P
MW202.34 g/mol
LogP-1.75
Rot. Bonds5

About ethyl-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propyl]azanium

ethyl-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propyl]azanium (PubChem CID 2056034) has the molecular formula C11H26N2O+2 and a molecular weight of 202.34 g/mol. Its IUPAC name is ethyl-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propyl]azanium.

Molecular Properties

Compound Nameethyl-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propyl]azanium
PubChem CID2056034
Molecular FormulaC11H26N2O+2
Molecular Weight202.34 g/mol
Exact Mass202.20
IUPAC Nameethyl-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propyl]azanium
SMILESCC[NH2+]C[C@H](O)C[NH+]1CCC(C)CC1
InChIInChI=1S/C11H24N2O/c1-3-12-8-11(14)9-13-6-4-10(2)5-7-13/h10-12,14H,3-9H2,1-2H3/p+2/t11-/m0/s1
InChIKeyAGYHCMWTZRGOOK-NSHDSACASA-P
XLogP-1.75
TPSA41.28 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 5-1.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethyl-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propyl]azanium?
The IUPAC name of ethyl-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propyl]azanium (CID 2056034) is ethyl-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propyl]azanium.
What is the SMILES notation for ethyl-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propyl]azanium?
The canonical SMILES for ethyl-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propyl]azanium is CC[NH2+]C[C@H](O)C[NH+]1CCC(C)CC1.
What is the InChIKey of ethyl-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propyl]azanium?
The InChIKey is AGYHCMWTZRGOOK-NSHDSACASA-P. The full InChI is InChI=1S/C11H24N2O/c1-3-12-8-11(14)9-13-6-4-10(2)5-7-13/h10-12,14H,3-9H2,1-2H3/p+2/t11-/m0/s1.
What are the key properties of ethyl-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propyl]azanium?
ethyl-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propyl]azanium has a molecular weight of 202.34 g/mol, XLogP of -1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propyl]azanium is sourced from PubChem (CID 2056034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).