5-methyl-5-oxido-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene

C17H19N3O — CID 46782381

IUPAC5-methyl-5-oxido-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
SMILESC[N+]1([O-])CCN2c3ncccc3Cc3ccccc3C2C1
InChIInChI=1S/C17H19N3O/c1-20(21)10-9-19-16(12-20)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)19/h2-8,16H,9-12H2,1H3
InChIKeyGAFCUVMEBFTFQJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.49
Rot. Bonds

About 5-methyl-5-oxido-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene

5-methyl-5-oxido-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene (PubChem CID 46782381) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-methyl-5-oxido-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene.

Molecular Properties

Compound Name5-methyl-5-oxido-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
PubChem CID46782381
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name5-methyl-5-oxido-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
SMILESC[N+]1([O-])CCN2c3ncccc3Cc3ccccc3C2C1
InChIInChI=1S/C17H19N3O/c1-20(21)10-9-19-16(12-20)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)19/h2-8,16H,9-12H2,1H3
InChIKeyGAFCUVMEBFTFQJ-UHFFFAOYSA-N
XLogP2.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
The IUPAC name of 5-methyl-5-oxido-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene (CID 46782381) is 5-methyl-5-oxido-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene.
What is the SMILES notation for 5-methyl-5-oxido-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
The canonical SMILES for 5-methyl-5-oxido-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene is C[N+]1([O-])CCN2c3ncccc3Cc3ccccc3C2C1.
What is the InChIKey of 5-methyl-5-oxido-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
The InChIKey is GAFCUVMEBFTFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-20(21)10-9-19-16(12-20)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)19/h2-8,16H,9-12H2,1H3.
What are the key properties of 5-methyl-5-oxido-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
5-methyl-5-oxido-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene has a molecular weight of 281.36 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-oxido-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene is sourced from PubChem (CID 46782381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).