(1S,3S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3-ol

C13H19NO2 — CID 100915975

IUPAC(1S,3S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3-ol
SMILESC[C@@H]1CC[C@H](O)C[N@@+]1([O-])Cc1ccccc1
InChIInChI=1S/C13H19NO2/c1-11-7-8-13(15)10-14(11,16)9-12-5-3-2-4-6-12/h2-6,11,13,15H,7-10H2,1H3/t11-,13+,14+/m1/s1
InChIKeyCLNDUBRNQXEGHQ-XBFCOCLRSA-N
MW221.30 g/mol
LogP2.04
Rot. Bonds2

About (1S,3S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3-ol

(1S,3S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3-ol (PubChem CID 100915975) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (1S,3S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3-ol.

Molecular Properties

Compound Name(1S,3S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3-ol
PubChem CID100915975
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(1S,3S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3-ol
SMILESC[C@@H]1CC[C@H](O)C[N@@+]1([O-])Cc1ccccc1
InChIInChI=1S/C13H19NO2/c1-11-7-8-13(15)10-14(11,16)9-12-5-3-2-4-6-12/h2-6,11,13,15H,7-10H2,1H3/t11-,13+,14+/m1/s1
InChIKeyCLNDUBRNQXEGHQ-XBFCOCLRSA-N
XLogP2.04
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3-ol?
The IUPAC name of (1S,3S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3-ol (CID 100915975) is (1S,3S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3-ol.
What is the SMILES notation for (1S,3S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3-ol?
The canonical SMILES for (1S,3S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3-ol is C[C@@H]1CC[C@H](O)C[N@@+]1([O-])Cc1ccccc1.
What is the InChIKey of (1S,3S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3-ol?
The InChIKey is CLNDUBRNQXEGHQ-XBFCOCLRSA-N. The full InChI is InChI=1S/C13H19NO2/c1-11-7-8-13(15)10-14(11,16)9-12-5-3-2-4-6-12/h2-6,11,13,15H,7-10H2,1H3/t11-,13+,14+/m1/s1.
What are the key properties of (1S,3S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3-ol?
(1S,3S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3-ol has a molecular weight of 221.30 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3-ol is sourced from PubChem (CID 100915975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).