[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate bromide

C20H26BrNO5 — CID 11408040

IUPAC[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate bromide
SMILESCC(=O)O[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]1(Cc3ccccc3)CCCC[C@H]21.[Br-]
InChIInChI=1S/C20H26NO5.BrH/c1-14(22)25-17-10-12-24-20(23)18-16-9-5-6-11-21(16,26-19(17)18)13-15-7-3-2-4-8-15;/h2-4,7-8,16-19H,5-6,9-13H2,1H3;1H/q+1;/p-1/t16-,17+,18-,19-,21?;/m1./s1
InChIKeyPMFIDLQJRPJSJU-JUJROAPBSA-M
MW440.33 g/mol
LogP-0.63
Rot. Bonds3

About [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate bromide

[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate bromide (PubChem CID 11408040) has the molecular formula C20H26BrNO5 and a molecular weight of 440.33 g/mol. Its IUPAC name is [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate bromide.

Molecular Properties

Compound Name[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate bromide
PubChem CID11408040
Molecular FormulaC20H26BrNO5
Molecular Weight440.33 g/mol
Exact Mass439.10
IUPAC Name[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate bromide
SMILESCC(=O)O[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]1(Cc3ccccc3)CCCC[C@H]21.[Br-]
InChIInChI=1S/C20H26NO5.BrH/c1-14(22)25-17-10-12-24-20(23)18-16-9-5-6-11-21(16,26-19(17)18)13-15-7-3-2-4-8-15;/h2-4,7-8,16-19H,5-6,9-13H2,1H3;1H/q+1;/p-1/t16-,17+,18-,19-,21?;/m1./s1
InChIKeyPMFIDLQJRPJSJU-JUJROAPBSA-M
XLogP-0.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate bromide with MolForge

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Related Compounds

ethyl 1-tert-butyl-2-oxo-6,10b-dihydro-5H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 13836658
Diethyl 3-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-dicarboxylate
CID 154723138
diethyl 3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 162399831
diethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 162399833
diethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 162399834
ethyl (1R,2R,10bS)-2-fluoro-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 101139268
ethyl (1R,2R,10bR)-2-fluoro-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 101139271
2-(methoxycarbonyl)-1,5,6,10b-tetrahydro-2H-isoxazolo[3,2-a]isoquinoline-1-carboxylic acid
CID 45034176
(1R,2S)-2-methoxycarbonyl-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 145921412
(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide
CID 11485849
dimethyl 1,5,6,10b-tetrahydro-2H-isoxazolo[3,2-a]isoquinoline-1,2-dicarboxylate
CID 171976834
tert-butyl (3aS,7aS)-5-acetyloxy-2-[(1R)-1-phenylethyl]-3,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3a-carboxylate
CID 67490848

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate bromide?
The IUPAC name of [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate bromide (CID 11408040) is [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate bromide.
What is the SMILES notation for [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate bromide?
The canonical SMILES for [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate bromide is CC(=O)O[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]1(Cc3ccccc3)CCCC[C@H]21.[Br-].
What is the InChIKey of [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate bromide?
The InChIKey is PMFIDLQJRPJSJU-JUJROAPBSA-M. The full InChI is InChI=1S/C20H26NO5.BrH/c1-14(22)25-17-10-12-24-20(23)18-16-9-5-6-11-21(16,26-19(17)18)13-15-7-3-2-4-8-15;/h2-4,7-8,16-19H,5-6,9-13H2,1H3;1H/q+1;/p-1/t16-,17+,18-,19-,21?;/m1./s1.
What are the key properties of [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate bromide?
[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate bromide has a molecular weight of 440.33 g/mol, XLogP of -0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate bromide is sourced from PubChem (CID 11408040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).