(2S,9S,10R)-6-methyl-15-oxido-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane

C16H28N2O — CID 101210030

IUPAC(2S,9S,10R)-6-methyl-15-oxido-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane
SMILESCC1CCC[C@H]2C3C[C@@H](CN12)[C@H]1CCCC[N+]1([O-])C3
InChIInChI=1S/C16H28N2O/c1-12-5-4-6-15-14-9-13(10-17(12)15)16-7-2-3-8-18(16,19)11-14/h12-16H,2-11H2,1H3/t12?,13-,14?,15-,16+,18?/m0/s1
InChIKeyOWSUTOQYINXGMT-YYWATJFZSA-N
MW264.41 g/mol
LogP2.75
Rot. Bonds

About (2S,9S,10R)-6-methyl-15-oxido-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane

(2S,9S,10R)-6-methyl-15-oxido-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane (PubChem CID 101210030) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is (2S,9S,10R)-6-methyl-15-oxido-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane.

Molecular Properties

Compound Name(2S,9S,10R)-6-methyl-15-oxido-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane
PubChem CID101210030
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name(2S,9S,10R)-6-methyl-15-oxido-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane
SMILESCC1CCC[C@H]2C3C[C@@H](CN12)[C@H]1CCCC[N+]1([O-])C3
InChIInChI=1S/C16H28N2O/c1-12-5-4-6-15-14-9-13(10-17(12)15)16-7-2-3-8-18(16,19)11-14/h12-16H,2-11H2,1H3/t12?,13-,14?,15-,16+,18?/m0/s1
InChIKeyOWSUTOQYINXGMT-YYWATJFZSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.75
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

(7S,9R)-7-oxido-15-aza-7-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane
CID 134865043
(1S,2S,9S,10R,14R)-14-oxido-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadecan-6-one
CID 163184629
(1S,2S,3R,6S)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1,2,3-triol
CID 45110036
trans-(1S,2S)-2-(2-methylpiperidin-1-yl)cyclopentan-1-ol
CID 102734292
6-cyclobutyl-6-azabicyclo[3.2.0]heptane
CID 130669812
(5R,9aR)-5-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine
CID 15656831
trans-(1R,2R)-2-(2,4-dimethylpyrrolidin-1-yl)cyclohexan-1-ol
CID 102732334
trans-(1S,2S)-2-(2-methylazepan-1-yl)cyclopentan-1-ol
CID 102734781
(3aR,7R,7aS,8aR)-7-methyl-1,2,3,3a,5,6,7,7a,8,8a-decahydrocyclopenta[b]pyrrolizine
CID 99943828
7-methyl-6-azatricyclo[6.2.1.02,6]undecane
CID 45098495
7-methyl-6-azatricyclo[4.2.0.02,4]octane
CID 163916457
ethane;5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 167500332

Frequently Asked Questions

What is the IUPAC name of (2S,9S,10R)-6-methyl-15-oxido-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane?
The IUPAC name of (2S,9S,10R)-6-methyl-15-oxido-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane (CID 101210030) is (2S,9S,10R)-6-methyl-15-oxido-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane.
What is the SMILES notation for (2S,9S,10R)-6-methyl-15-oxido-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane?
The canonical SMILES for (2S,9S,10R)-6-methyl-15-oxido-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane is CC1CCC[C@H]2C3C[C@@H](CN12)[C@H]1CCCC[N+]1([O-])C3.
What is the InChIKey of (2S,9S,10R)-6-methyl-15-oxido-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane?
The InChIKey is OWSUTOQYINXGMT-YYWATJFZSA-N. The full InChI is InChI=1S/C16H28N2O/c1-12-5-4-6-15-14-9-13(10-17(12)15)16-7-2-3-8-18(16,19)11-14/h12-16H,2-11H2,1H3/t12?,13-,14?,15-,16+,18?/m0/s1.
What are the key properties of (2S,9S,10R)-6-methyl-15-oxido-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane?
(2S,9S,10R)-6-methyl-15-oxido-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane has a molecular weight of 264.41 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S,10R)-6-methyl-15-oxido-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane is sourced from PubChem (CID 101210030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).