(5S,7R)-1-benzyl-5,7-dimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one

C17H23N2O+ — CID 11977229

IUPAC(5S,7R)-1-benzyl-5,7-dimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one
SMILESC[C@]12CN3C[C@](C)(C[N+](Cc4ccccc4)(C3)C1)C2=O
InChIInChI=1S/C17H23N2O/c1-16-9-18-10-17(2,15(16)20)12-19(11-16,13-18)8-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3/q+1/t16-,17+,19?
InChIKeyWMIJZJNIZVNOGK-JJTKIYQPSA-N
MW271.38 g/mol
LogP1.89
Rot. Bonds2

About (5S,7R)-1-benzyl-5,7-dimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one

(5S,7R)-1-benzyl-5,7-dimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 11977229) has the molecular formula C17H23N2O+ and a molecular weight of 271.38 g/mol. Its IUPAC name is (5S,7R)-1-benzyl-5,7-dimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name(5S,7R)-1-benzyl-5,7-dimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one
PubChem CID11977229
Molecular FormulaC17H23N2O+
Molecular Weight271.38 g/mol
Exact Mass271.18
IUPAC Name(5S,7R)-1-benzyl-5,7-dimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one
SMILESC[C@]12CN3C[C@](C)(C[N+](Cc4ccccc4)(C3)C1)C2=O
InChIInChI=1S/C17H23N2O/c1-16-9-18-10-17(2,15(16)20)12-19(11-16,13-18)8-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3/q+1/t16-,17+,19?
InChIKeyWMIJZJNIZVNOGK-JJTKIYQPSA-N
XLogP1.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.89
H-Bond Donors ≤ 50
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 (5S,7R)-1-benzyl-5,7-dimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of (5S,7R)-1-benzyl-5,7-dimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one (CID 11977229) is (5S,7R)-1-benzyl-5,7-dimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for (5S,7R)-1-benzyl-5,7-dimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for (5S,7R)-1-benzyl-5,7-dimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one is C[C@]12CN3C[C@](C)(C[N+](Cc4ccccc4)(C3)C1)C2=O.
What is the InChIKey of (5S,7R)-1-benzyl-5,7-dimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is WMIJZJNIZVNOGK-JJTKIYQPSA-N. The full InChI is InChI=1S/C17H23N2O/c1-16-9-18-10-17(2,15(16)20)12-19(11-16,13-18)8-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3/q+1/t16-,17+,19?.
What are the key properties of (5S,7R)-1-benzyl-5,7-dimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one?
(5S,7R)-1-benzyl-5,7-dimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 271.38 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-1-benzyl-5,7-dimethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 11977229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).