1,15-dimethyl-14-methylidene-13-azoniatetracyclo[10.2.1.02,7.08,13]pentadeca-2,4,6,8(13),9,11-hexaene

C17H16N+ — CID 148702041

IUPAC1,15-dimethyl-14-methylidene-13-azoniatetracyclo[10.2.1.02,7.08,13]pentadeca-2,4,6,8(13),9,11-hexaene
SMILESC=C1[n+]2c3cccc2C(C)C1(C)c1ccccc1-3
InChIInChI=1S/C17H16N/c1-11-15-9-6-10-16-13-7-4-5-8-14(13)17(11,3)12(2)18(15)16/h4-11H,2H2,1,3H3/q+1
InChIKeyAZUSLKHISPMBTG-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.50
Rot. Bonds

About 1,15-dimethyl-14-methylidene-13-azoniatetracyclo[10.2.1.02,7.08,13]pentadeca-2,4,6,8(13),9,11-hexaene

1,15-dimethyl-14-methylidene-13-azoniatetracyclo[10.2.1.02,7.08,13]pentadeca-2,4,6,8(13),9,11-hexaene (PubChem CID 148702041) has the molecular formula C17H16N+ and a molecular weight of 234.32 g/mol. Its IUPAC name is 1,15-dimethyl-14-methylidene-13-azoniatetracyclo[10.2.1.02,7.08,13]pentadeca-2,4,6,8(13),9,11-hexaene.

Molecular Properties

Compound Name1,15-dimethyl-14-methylidene-13-azoniatetracyclo[10.2.1.02,7.08,13]pentadeca-2,4,6,8(13),9,11-hexaene
PubChem CID148702041
Molecular FormulaC17H16N+
Molecular Weight234.32 g/mol
Exact Mass234.13
IUPAC Name1,15-dimethyl-14-methylidene-13-azoniatetracyclo[10.2.1.02,7.08,13]pentadeca-2,4,6,8(13),9,11-hexaene
SMILESC=C1[n+]2c3cccc2C(C)C1(C)c1ccccc1-3
InChIInChI=1S/C17H16N/c1-11-15-9-6-10-16-13-7-4-5-8-14(13)17(11,3)12(2)18(15)16/h4-11H,2H2,1,3H3/q+1
InChIKeyAZUSLKHISPMBTG-UHFFFAOYSA-N
XLogP3.50
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,15-dimethyl-14-methylidene-13-azoniatetracyclo[10.2.1.02,7.08,13]pentadeca-2,4,6,8(13),9,11-hexaene?
The IUPAC name of 1,15-dimethyl-14-methylidene-13-azoniatetracyclo[10.2.1.02,7.08,13]pentadeca-2,4,6,8(13),9,11-hexaene (CID 148702041) is 1,15-dimethyl-14-methylidene-13-azoniatetracyclo[10.2.1.02,7.08,13]pentadeca-2,4,6,8(13),9,11-hexaene.
What is the SMILES notation for 1,15-dimethyl-14-methylidene-13-azoniatetracyclo[10.2.1.02,7.08,13]pentadeca-2,4,6,8(13),9,11-hexaene?
The canonical SMILES for 1,15-dimethyl-14-methylidene-13-azoniatetracyclo[10.2.1.02,7.08,13]pentadeca-2,4,6,8(13),9,11-hexaene is C=C1[n+]2c3cccc2C(C)C1(C)c1ccccc1-3.
What is the InChIKey of 1,15-dimethyl-14-methylidene-13-azoniatetracyclo[10.2.1.02,7.08,13]pentadeca-2,4,6,8(13),9,11-hexaene?
The InChIKey is AZUSLKHISPMBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N/c1-11-15-9-6-10-16-13-7-4-5-8-14(13)17(11,3)12(2)18(15)16/h4-11H,2H2,1,3H3/q+1.
What are the key properties of 1,15-dimethyl-14-methylidene-13-azoniatetracyclo[10.2.1.02,7.08,13]pentadeca-2,4,6,8(13),9,11-hexaene?
1,15-dimethyl-14-methylidene-13-azoniatetracyclo[10.2.1.02,7.08,13]pentadeca-2,4,6,8(13),9,11-hexaene has a molecular weight of 234.32 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,15-dimethyl-14-methylidene-13-azoniatetracyclo[10.2.1.02,7.08,13]pentadeca-2,4,6,8(13),9,11-hexaene is sourced from PubChem (CID 148702041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).