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

C25H28BrNO2 — CID 159367051

IUPAC[(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate bromide
SMILESCC1(C(=O)OC2CC3C4C[C@@H]4[C@H](C2)[N+]3(C)C)c2ccccc2-c2ccccc21.[Br-]
InChIInChI=1S/C25H28NO2.BrH/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;1H/q+1;/p-1/t15?,18-,19?,22-,23?;/m0./s1
InChIKeyMTWURSHHYYWKBZ-IXLAXHNHSA-M
MW454.41 g/mol
LogP1.15
Rot. Bonds2

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

[(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate bromide (PubChem CID 159367051) has the molecular formula C25H28BrNO2 and a molecular weight of 454.41 g/mol. Its IUPAC name is [(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate bromide.

Molecular Properties

Compound Name[(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate bromide
PubChem CID159367051
Molecular FormulaC25H28BrNO2
Molecular Weight454.41 g/mol
Exact Mass453.13
IUPAC Name[(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate bromide
SMILESCC1(C(=O)OC2CC3C4C[C@@H]4[C@H](C2)[N+]3(C)C)c2ccccc2-c2ccccc21.[Br-]
InChIInChI=1S/C25H28NO2.BrH/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;1H/q+1;/p-1/t15?,18-,19?,22-,23?;/m0./s1
InChIKeyMTWURSHHYYWKBZ-IXLAXHNHSA-M
XLogP1.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 51.15
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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Related Compounds

[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate
CID 59113549
[(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide
CID 10174035
[(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
CID 160712901
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 11396585
[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 59107042
[(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate
CID 90850483
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 59113550
[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate
CID 59753967
[(6R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-6-yl] 9-hydroxyfluorene-9-carboxylate
CID 58612268
[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
CID 11583398
[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate
CID 59753969
[(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
CID 10152252

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate bromide?
The IUPAC name of [(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate bromide (CID 159367051) is [(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate bromide.
What is the SMILES notation for [(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate bromide?
The canonical SMILES for [(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate bromide is CC1(C(=O)OC2CC3C4C[C@@H]4[C@H](C2)[N+]3(C)C)c2ccccc2-c2ccccc21.[Br-].
What is the InChIKey of [(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate bromide?
The InChIKey is MTWURSHHYYWKBZ-IXLAXHNHSA-M. The full InChI is InChI=1S/C25H28NO2.BrH/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;1H/q+1;/p-1/t15?,18-,19?,22-,23?;/m0./s1.
What are the key properties of [(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate bromide?
[(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate bromide has a molecular weight of 454.41 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate bromide is sourced from PubChem (CID 159367051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).