5-methyl-5-oxido-2-aza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene

C18H20N2O — CID 3085244

IUPAC5-methyl-5-oxido-2-aza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
SMILESC[N+]1([O-])CCN2c3ccccc3Cc3ccccc3C2C1
InChIInChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3
InChIKeyVVDXWJOYXVNLLQ-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.10
Rot. Bonds

About 5-methyl-5-oxido-2-aza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene

5-methyl-5-oxido-2-aza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene (PubChem CID 3085244) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 5-methyl-5-oxido-2-aza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene.

Molecular Properties

Compound Name5-methyl-5-oxido-2-aza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
PubChem CID3085244
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name5-methyl-5-oxido-2-aza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
SMILESC[N+]1([O-])CCN2c3ccccc3Cc3ccccc3C2C1
InChIInChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3
InChIKeyVVDXWJOYXVNLLQ-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.10
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-2-aza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene?
The IUPAC name of 5-methyl-5-oxido-2-aza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene (CID 3085244) is 5-methyl-5-oxido-2-aza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene.
What is the SMILES notation for 5-methyl-5-oxido-2-aza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene?
The canonical SMILES for 5-methyl-5-oxido-2-aza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene is C[N+]1([O-])CCN2c3ccccc3Cc3ccccc3C2C1.
What is the InChIKey of 5-methyl-5-oxido-2-aza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene?
The InChIKey is VVDXWJOYXVNLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3.
What are the key properties of 5-methyl-5-oxido-2-aza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene?
5-methyl-5-oxido-2-aza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene has a molecular weight of 280.37 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-oxido-2-aza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene is sourced from PubChem (CID 3085244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).