(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-methylfluorene-9-carboxylate

C24H26NO2+ — CID 11626337

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-methylfluorene-9-carboxylate
SMILESCC1(C(=O)OC2CC3C=CC(C2)[N+]3(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C24H26NO2/c1-24(21-10-6-4-8-19(21)20-9-5-7-11-22(20)24)23(26)27-18-14-16-12-13-17(15-18)25(16,2)3/h4-13,16-18H,14-15H2,1-3H3/q+1
InChIKeyNHYNQNSOWKDQCG-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.06
Rot. Bonds2

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-methylfluorene-9-carboxylate

(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-methylfluorene-9-carboxylate (PubChem CID 11626337) has the molecular formula C24H26NO2+ and a molecular weight of 360.48 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-methylfluorene-9-carboxylate.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-methylfluorene-9-carboxylate
PubChem CID11626337
Molecular FormulaC24H26NO2+
Molecular Weight360.48 g/mol
Exact Mass360.20
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-methylfluorene-9-carboxylate
SMILESCC1(C(=O)OC2CC3C=CC(C2)[N+]3(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C24H26NO2/c1-24(21-10-6-4-8-19(21)20-9-5-7-11-22(20)24)23(26)27-18-14-16-12-13-17(15-18)25(16,2)3/h4-13,16-18H,14-15H2,1-3H3/q+1
InChIKeyNHYNQNSOWKDQCG-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-methylfluorene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-methylfluorene-9-carboxylate?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-methylfluorene-9-carboxylate (CID 11626337) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-methylfluorene-9-carboxylate.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-methylfluorene-9-carboxylate?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-methylfluorene-9-carboxylate is CC1(C(=O)OC2CC3C=CC(C2)[N+]3(C)C)c2ccccc2-c2ccccc21.
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-methylfluorene-9-carboxylate?
The InChIKey is NHYNQNSOWKDQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26NO2/c1-24(21-10-6-4-8-19(21)20-9-5-7-11-22(20)24)23(26)27-18-14-16-12-13-17(15-18)25(16,2)3/h4-13,16-18H,14-15H2,1-3H3/q+1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-methylfluorene-9-carboxylate?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-methylfluorene-9-carboxylate has a molecular weight of 360.48 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-methylfluorene-9-carboxylate is sourced from PubChem (CID 11626337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).