[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate

C25H28NO2+ — CID 59113549

IUPAC[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate
SMILESCC1(C(=O)OC2CC3C4C[C@H]4[C@H](C2)[N+]3(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C25H28NO2/c1-25(20-10-6-4-8-16(20)17-9-5-7-11-21(17)25)24(27)28-15-12-22-18-14-19(18)23(13-15)26(22,2)3/h4-11,15,18-19,22-23H,12-14H2,1-3H3/q+1/t15?,18-,19?,22+,23?/m1/s1
InChIKeyLJGLQNLVVYJBIJ-XAZRICRQSA-N
MW374.50 g/mol
LogP4.14
Rot. Bonds2

About [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate

[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate (PubChem CID 59113549) has the molecular formula C25H28NO2+ and a molecular weight of 374.50 g/mol. Its IUPAC name is [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate.

Molecular Properties

Compound Name[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate
PubChem CID59113549
Molecular FormulaC25H28NO2+
Molecular Weight374.50 g/mol
Exact Mass374.21
IUPAC Name[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate
SMILESCC1(C(=O)OC2CC3C4C[C@H]4[C@H](C2)[N+]3(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C25H28NO2/c1-25(20-10-6-4-8-16(20)17-9-5-7-11-21(17)25)24(27)28-15-12-22-18-14-19(18)23(13-15)26(22,2)3/h4-11,15,18-19,22-23H,12-14H2,1-3H3/q+1/t15?,18-,19?,22+,23?/m1/s1
InChIKeyLJGLQNLVVYJBIJ-XAZRICRQSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.14
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 [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate?
The IUPAC name of [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate (CID 59113549) is [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate.
What is the SMILES notation for [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate?
The canonical SMILES for [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate is CC1(C(=O)OC2CC3C4C[C@H]4[C@H](C2)[N+]3(C)C)c2ccccc2-c2ccccc21.
What is the InChIKey of [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate?
The InChIKey is LJGLQNLVVYJBIJ-XAZRICRQSA-N. The full InChI is InChI=1S/C25H28NO2/c1-25(20-10-6-4-8-16(20)17-9-5-7-11-21(17)25)24(27)28-15-12-22-18-14-19(18)23(13-15)26(22,2)3/h4-11,15,18-19,22-23H,12-14H2,1-3H3/q+1/t15?,18-,19?,22+,23?/m1/s1.
What are the key properties of [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate?
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate has a molecular weight of 374.50 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate is sourced from PubChem (CID 59113549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).