(9-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate

C28H36NO3+ — CID 163983067

IUPAC(9-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate
SMILESCCCCC[N+]1(C)C2CC(OC(=O)C(C)(c3ccccc3)c3ccccc3)CC1C1OC12
InChIInChI=1S/C28H36NO3/c1-4-5-12-17-29(3)23-18-22(19-24(29)26-25(23)32-26)31-27(30)28(2,20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,22-26H,4-5,12,17-19H2,1-3H3/q+1
InChIKeyTTXKZXWJNNPQKD-UHFFFAOYSA-N
MW434.60 g/mol
LogP4.85
Rot. Bonds8

About (9-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate

(9-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate (PubChem CID 163983067) has the molecular formula C28H36NO3+ and a molecular weight of 434.60 g/mol. Its IUPAC name is (9-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate.

Molecular Properties

Compound Name(9-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate
PubChem CID163983067
Molecular FormulaC28H36NO3+
Molecular Weight434.60 g/mol
Exact Mass434.27
IUPAC Name(9-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate
SMILESCCCCC[N+]1(C)C2CC(OC(=O)C(C)(c3ccccc3)c3ccccc3)CC1C1OC12
InChIInChI=1S/C28H36NO3/c1-4-5-12-17-29(3)23-18-22(19-24(29)26-25(23)32-26)31-27(30)28(2,20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,22-26H,4-5,12,17-19H2,1-3H3/q+1
InChIKeyTTXKZXWJNNPQKD-UHFFFAOYSA-N
XLogP4.85
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
CID 11583398
(8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate
CID 3057552
[(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate
CID 90850483
[(1S,2R,4R,5R)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 51026545
[(2S,4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 11378093
[(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
CID 160712901
[(1R,2R,4S,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide
CID 6852391
(9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
CID 20756876
[(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate
CID 71301121
(9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;methane
CID 159339162
[8-(3-fluoropropyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155558054
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 59113550

Frequently Asked Questions

What is the IUPAC name of (9-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate?
The IUPAC name of (9-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate (CID 163983067) is (9-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate.
What is the SMILES notation for (9-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate?
The canonical SMILES for (9-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate is CCCCC[N+]1(C)C2CC(OC(=O)C(C)(c3ccccc3)c3ccccc3)CC1C1OC12.
What is the InChIKey of (9-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate?
The InChIKey is TTXKZXWJNNPQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36NO3/c1-4-5-12-17-29(3)23-18-22(19-24(29)26-25(23)32-26)31-27(30)28(2,20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,22-26H,4-5,12,17-19H2,1-3H3/q+1.
What are the key properties of (9-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate?
(9-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate has a molecular weight of 434.60 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate is sourced from PubChem (CID 163983067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).