7-methylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene

C13H16N+ — CID 101192510

IUPAC7-methylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene
SMILESC=c1cc2c3c(c1)CCC[N+]=3CCC2
InChIInChI=1S/C13H16N/c1-10-8-11-4-2-6-14-7-3-5-12(9-10)13(11)14/h8-9H,1-7H2/q+1
InChIKeyQKQRJLMRFQORJU-UHFFFAOYSA-N
MW186.28 g/mol
LogP0.48
Rot. Bonds

About 7-methylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene

7-methylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene (PubChem CID 101192510) has the molecular formula C13H16N+ and a molecular weight of 186.28 g/mol. Its IUPAC name is 7-methylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene.

Molecular Properties

Compound Name7-methylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene
PubChem CID101192510
Molecular FormulaC13H16N+
Molecular Weight186.28 g/mol
Exact Mass186.13
IUPAC Name7-methylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene
SMILESC=c1cc2c3c(c1)CCC[N+]=3CCC2
InChIInChI=1S/C13H16N/c1-10-8-11-4-2-6-14-7-3-5-12(9-10)13(11)14/h8-9H,1-7H2/q+1
InChIKeyQKQRJLMRFQORJU-UHFFFAOYSA-N
XLogP0.48
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.48
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 7-methylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene?
The IUPAC name of 7-methylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene (CID 101192510) is 7-methylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene.
What is the SMILES notation for 7-methylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene?
The canonical SMILES for 7-methylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene is C=c1cc2c3c(c1)CCC[N+]=3CCC2.
What is the InChIKey of 7-methylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene?
The InChIKey is QKQRJLMRFQORJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N/c1-10-8-11-4-2-6-14-7-3-5-12(9-10)13(11)14/h8-9H,1-7H2/q+1.
What are the key properties of 7-methylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene?
7-methylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene has a molecular weight of 186.28 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylidene-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene is sourced from PubChem (CID 101192510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).