5-methyl-5-oxido-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-ium

C17H19NO2 — CID 10445791

IUPAC5-methyl-5-oxido-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-ium
SMILESC[N+]1([O-])CCOC(c2ccccc2)c2ccccc2C1
InChIInChI=1S/C17H19NO2/c1-18(19)11-12-20-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3
InChIKeyADOSMCNCNFMWSW-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.25
Rot. Bonds1

About 5-methyl-5-oxido-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-ium

5-methyl-5-oxido-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-ium (PubChem CID 10445791) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 5-methyl-5-oxido-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-ium.

Molecular Properties

Compound Name5-methyl-5-oxido-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-ium
PubChem CID10445791
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name5-methyl-5-oxido-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-ium
SMILESC[N+]1([O-])CCOC(c2ccccc2)c2ccccc2C1
InChIInChI=1S/C17H19NO2/c1-18(19)11-12-20-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3
InChIKeyADOSMCNCNFMWSW-UHFFFAOYSA-N
XLogP3.25
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.25
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 5-methyl-5-oxido-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-ium?
The IUPAC name of 5-methyl-5-oxido-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-ium (CID 10445791) is 5-methyl-5-oxido-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-ium.
What is the SMILES notation for 5-methyl-5-oxido-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-ium?
The canonical SMILES for 5-methyl-5-oxido-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-ium is C[N+]1([O-])CCOC(c2ccccc2)c2ccccc2C1.
What is the InChIKey of 5-methyl-5-oxido-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-ium?
The InChIKey is ADOSMCNCNFMWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-18(19)11-12-20-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3.
What are the key properties of 5-methyl-5-oxido-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-ium?
5-methyl-5-oxido-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-ium has a molecular weight of 269.34 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-oxido-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-ium is sourced from PubChem (CID 10445791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).