(1S,2S,9S,10R,14R)-14-oxido-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadecan-6-one

C14H22N2O2 — CID 163184629

IUPAC(1S,2S,9S,10R,14R)-14-oxido-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadecan-6-one
SMILESO=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@H]1CCC[N@@+]1([O-])C3
InChIInChI=1S/C14H22N2O2/c17-14-5-1-3-12-11-7-10(8-15(12)14)13-4-2-6-16(13,18)9-11/h10-13H,1-9H2/t10-,11-,12-,13+,16+/m0/s1
InChIKeyLQWHGNOORGACQX-VGBQHSPPSA-N
MW250.34 g/mol
LogP1.49
Rot. Bonds

About (1S,2S,9S,10R,14R)-14-oxido-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadecan-6-one

(1S,2S,9S,10R,14R)-14-oxido-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadecan-6-one (PubChem CID 163184629) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,2S,9S,10R,14R)-14-oxido-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadecan-6-one.

Molecular Properties

Compound Name(1S,2S,9S,10R,14R)-14-oxido-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadecan-6-one
PubChem CID163184629
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(1S,2S,9S,10R,14R)-14-oxido-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadecan-6-one
SMILESO=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@H]1CCC[N@@+]1([O-])C3
InChIInChI=1S/C14H22N2O2/c17-14-5-1-3-12-11-7-10(8-15(12)14)13-4-2-6-16(13,18)9-11/h10-13H,1-9H2/t10-,11-,12-,13+,16+/m0/s1
InChIKeyLQWHGNOORGACQX-VGBQHSPPSA-N
XLogP1.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.49
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

(2S,9R,13S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 138106884
(7S,9R)-7-oxido-15-aza-7-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane
CID 134865043
(2S,9S,10R)-6-methyl-15-oxido-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecane
CID 101210030
(1R,2R,9R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 134715220
(1R,2R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 163184988
(1R,2R,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 6101749
(1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one;dihydrochloride
CID 76970776
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one;dihydrochloride
CID 72710652
(2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one;perchloric acid
CID 171154156
(1S,2R,9S,10S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 21139805
(1R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 16637618
11-ethyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165351264

Frequently Asked Questions

What is the IUPAC name of (1S,2S,9S,10R,14R)-14-oxido-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadecan-6-one?
The IUPAC name of (1S,2S,9S,10R,14R)-14-oxido-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadecan-6-one (CID 163184629) is (1S,2S,9S,10R,14R)-14-oxido-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadecan-6-one.
What is the SMILES notation for (1S,2S,9S,10R,14R)-14-oxido-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadecan-6-one?
The canonical SMILES for (1S,2S,9S,10R,14R)-14-oxido-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadecan-6-one is O=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@H]1CCC[N@@+]1([O-])C3.
What is the InChIKey of (1S,2S,9S,10R,14R)-14-oxido-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadecan-6-one?
The InChIKey is LQWHGNOORGACQX-VGBQHSPPSA-N. The full InChI is InChI=1S/C14H22N2O2/c17-14-5-1-3-12-11-7-10(8-15(12)14)13-4-2-6-16(13,18)9-11/h10-13H,1-9H2/t10-,11-,12-,13+,16+/m0/s1.
What are the key properties of (1S,2S,9S,10R,14R)-14-oxido-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadecan-6-one?
(1S,2S,9S,10R,14R)-14-oxido-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadecan-6-one has a molecular weight of 250.34 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,9S,10R,14R)-14-oxido-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadecan-6-one is sourced from PubChem (CID 163184629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).