(1R,12S,16R)-14-methyl-5-oxido-5-azoniatricyclo[10.4.0.05,16]hexadecan-10-one

C16H27NO2 — CID 102465498

IUPAC(1R,12S,16R)-14-methyl-5-oxido-5-azoniatricyclo[10.4.0.05,16]hexadecan-10-one
SMILESCC1CC2[C@@H]3CCC[N+]2([O-])CCCCC(=O)C[C@@H]3C1
InChIInChI=1S/C16H27NO2/c1-12-9-13-11-14(18)5-2-3-7-17(19)8-4-6-15(13)16(17)10-12/h12-13,15-16H,2-11H2,1H3/t12?,13-,15+,16?,17?/m0/s1
InChIKeyGEMAHLQYYIBQAG-JNTYEXNYSA-N
MW265.40 g/mol
LogP3.27
Rot. Bonds

About (1R,12S,16R)-14-methyl-5-oxido-5-azoniatricyclo[10.4.0.05,16]hexadecan-10-one

(1R,12S,16R)-14-methyl-5-oxido-5-azoniatricyclo[10.4.0.05,16]hexadecan-10-one (PubChem CID 102465498) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is (1R,12S,16R)-14-methyl-5-oxido-5-azoniatricyclo[10.4.0.05,16]hexadecan-10-one.

Molecular Properties

Compound Name(1R,12S,16R)-14-methyl-5-oxido-5-azoniatricyclo[10.4.0.05,16]hexadecan-10-one
PubChem CID102465498
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name(1R,12S,16R)-14-methyl-5-oxido-5-azoniatricyclo[10.4.0.05,16]hexadecan-10-one
SMILESCC1CC2[C@@H]3CCC[N+]2([O-])CCCCC(=O)C[C@@H]3C1
InChIInChI=1S/C16H27NO2/c1-12-9-13-11-14(18)5-2-3-7-17(19)8-4-6-15(13)16(17)10-12/h12-13,15-16H,2-11H2,1H3/t12?,13-,15+,16?,17?/m0/s1
InChIKeyGEMAHLQYYIBQAG-JNTYEXNYSA-N
XLogP3.27
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.27
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 (1R,12S,16R)-14-methyl-5-oxido-5-azoniatricyclo[10.4.0.05,16]hexadecan-10-one?
The IUPAC name of (1R,12S,16R)-14-methyl-5-oxido-5-azoniatricyclo[10.4.0.05,16]hexadecan-10-one (CID 102465498) is (1R,12S,16R)-14-methyl-5-oxido-5-azoniatricyclo[10.4.0.05,16]hexadecan-10-one.
What is the SMILES notation for (1R,12S,16R)-14-methyl-5-oxido-5-azoniatricyclo[10.4.0.05,16]hexadecan-10-one?
The canonical SMILES for (1R,12S,16R)-14-methyl-5-oxido-5-azoniatricyclo[10.4.0.05,16]hexadecan-10-one is CC1CC2[C@@H]3CCC[N+]2([O-])CCCCC(=O)C[C@@H]3C1.
What is the InChIKey of (1R,12S,16R)-14-methyl-5-oxido-5-azoniatricyclo[10.4.0.05,16]hexadecan-10-one?
The InChIKey is GEMAHLQYYIBQAG-JNTYEXNYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-12-9-13-11-14(18)5-2-3-7-17(19)8-4-6-15(13)16(17)10-12/h12-13,15-16H,2-11H2,1H3/t12?,13-,15+,16?,17?/m0/s1.
What are the key properties of (1R,12S,16R)-14-methyl-5-oxido-5-azoniatricyclo[10.4.0.05,16]hexadecan-10-one?
(1R,12S,16R)-14-methyl-5-oxido-5-azoniatricyclo[10.4.0.05,16]hexadecan-10-one has a molecular weight of 265.40 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S,16R)-14-methyl-5-oxido-5-azoniatricyclo[10.4.0.05,16]hexadecan-10-one is sourced from PubChem (CID 102465498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).