15,15-dimethyl-15-azoniatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6,12-tetraen-8-one

C16H18NO+ — CID 3718535

IUPAC15,15-dimethyl-15-azoniatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6,12-tetraen-8-one
SMILESC[N+]1(C)C2C(=O)c3ccccc3C1C1C=CCC12
InChIInChI=1S/C16H18NO/c1-17(2)14-10-8-5-9-11(10)15(17)16(18)13-7-4-3-6-12(13)14/h3-8,10-11,14-15H,9H2,1-2H3/q+1
InChIKeyZQMPQGLAQPYWRW-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.57
Rot. Bonds

About 15,15-dimethyl-15-azoniatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6,12-tetraen-8-one

15,15-dimethyl-15-azoniatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6,12-tetraen-8-one (PubChem CID 3718535) has the molecular formula C16H18NO+ and a molecular weight of 240.33 g/mol. Its IUPAC name is 15,15-dimethyl-15-azoniatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6,12-tetraen-8-one.

Molecular Properties

Compound Name15,15-dimethyl-15-azoniatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6,12-tetraen-8-one
PubChem CID3718535
Molecular FormulaC16H18NO+
Molecular Weight240.33 g/mol
Exact Mass240.14
IUPAC Name15,15-dimethyl-15-azoniatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6,12-tetraen-8-one
SMILESC[N+]1(C)C2C(=O)c3ccccc3C1C1C=CCC12
InChIInChI=1S/C16H18NO/c1-17(2)14-10-8-5-9-11(10)15(17)16(18)13-7-4-3-6-12(13)14/h3-8,10-11,14-15H,9H2,1-2H3/q+1
InChIKeyZQMPQGLAQPYWRW-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 15,15-dimethyl-15-azoniatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6,12-tetraen-8-one?
The IUPAC name of 15,15-dimethyl-15-azoniatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6,12-tetraen-8-one (CID 3718535) is 15,15-dimethyl-15-azoniatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6,12-tetraen-8-one.
What is the SMILES notation for 15,15-dimethyl-15-azoniatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6,12-tetraen-8-one?
The canonical SMILES for 15,15-dimethyl-15-azoniatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6,12-tetraen-8-one is C[N+]1(C)C2C(=O)c3ccccc3C1C1C=CCC12.
What is the InChIKey of 15,15-dimethyl-15-azoniatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6,12-tetraen-8-one?
The InChIKey is ZQMPQGLAQPYWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO/c1-17(2)14-10-8-5-9-11(10)15(17)16(18)13-7-4-3-6-12(13)14/h3-8,10-11,14-15H,9H2,1-2H3/q+1.
What are the key properties of 15,15-dimethyl-15-azoniatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6,12-tetraen-8-one?
15,15-dimethyl-15-azoniatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6,12-tetraen-8-one has a molecular weight of 240.33 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-dimethyl-15-azoniatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6,12-tetraen-8-one is sourced from PubChem (CID 3718535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).