(1S,2R,6S,8S)-4-ethyl-8,10,12-trimethyl-7-oxa-4-aza-12-azoniatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione iodide

C14H19IN2O3 — CID 160615355

IUPAC(1S,2R,6S,8S)-4-ethyl-8,10,12-trimethyl-7-oxa-4-aza-12-azoniatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione iodide
SMILESCCN1C(=O)[C@H]2[C@H](O[C@@]3(C)C=C(C)C=[N+](C)[C@@H]23)C1=O.[I-]
InChIInChI=1S/C14H19N2O3.HI/c1-5-16-12(17)9-10(13(16)18)19-14(3)6-8(2)7-15(4)11(9)14;/h6-7,9-11H,5H2,1-4H3;1H/q+1;/p-1/t9-,10-,11-,14-;/m0./s1
InChIKeyZVPKIGZWZMBTLG-KSVZSFFDSA-M
MW390.22 g/mol
LogP-2.81
Rot. Bonds1

About (1S,2R,6S,8S)-4-ethyl-8,10,12-trimethyl-7-oxa-4-aza-12-azoniatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione iodide

(1S,2R,6S,8S)-4-ethyl-8,10,12-trimethyl-7-oxa-4-aza-12-azoniatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione iodide (PubChem CID 160615355) has the molecular formula C14H19IN2O3 and a molecular weight of 390.22 g/mol. Its IUPAC name is (1S,2R,6S,8S)-4-ethyl-8,10,12-trimethyl-7-oxa-4-aza-12-azoniatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione iodide.

Molecular Properties

Compound Name(1S,2R,6S,8S)-4-ethyl-8,10,12-trimethyl-7-oxa-4-aza-12-azoniatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione iodide
PubChem CID160615355
Molecular FormulaC14H19IN2O3
Molecular Weight390.22 g/mol
Exact Mass390.04
IUPAC Name(1S,2R,6S,8S)-4-ethyl-8,10,12-trimethyl-7-oxa-4-aza-12-azoniatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione iodide
SMILESCCN1C(=O)[C@H]2[C@H](O[C@@]3(C)C=C(C)C=[N+](C)[C@@H]23)C1=O.[I-]
InChIInChI=1S/C14H19N2O3.HI/c1-5-16-12(17)9-10(13(16)18)19-14(3)6-8(2)7-15(4)11(9)14;/h6-7,9-11H,5H2,1-4H3;1H/q+1;/p-1/t9-,10-,11-,14-;/m0./s1
InChIKeyZVPKIGZWZMBTLG-KSVZSFFDSA-M
XLogP-2.81
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 5-2.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1S,2R,6S,8S)-4-ethyl-8,10,12-trimethyl-7-oxa-4-aza-12-azoniatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione iodide with MolForge

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Related Compounds

(1S,2R,6S,8S)-4-ethyl-8,10-dimethyl-12-[2-(4-nitrophenyl)acetyl]-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-3,5-dione
CID 59968348
2-ethyl-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 71274256
2-ethyl-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione;methane
CID 158096483
6-amino-3-ethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 82416686
ethane;3-ethyl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 143012237
4,8,10,11-tetramethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylic acid
CID 159573997
(1R,2R,6R,7R)-4-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711200
(3aR,4S,7S,7aS)-2-benzyl-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197852
(1S,2R,6S,8S,10S)-4-ethyl-12-(2-hydroxy-3-propan-2-yloxypropyl)-8,10-dimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione
CID 59968344
(3aS,4R,7S,7aR)-4,7-dimethyl-2-propyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione;phosphane
CID 159597852
5-ethyl-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23883057
ethyl (1R,3R,3aR,6aS)-5-ethyl-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901838

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,8S)-4-ethyl-8,10,12-trimethyl-7-oxa-4-aza-12-azoniatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione iodide?
The IUPAC name of (1S,2R,6S,8S)-4-ethyl-8,10,12-trimethyl-7-oxa-4-aza-12-azoniatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione iodide (CID 160615355) is (1S,2R,6S,8S)-4-ethyl-8,10,12-trimethyl-7-oxa-4-aza-12-azoniatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione iodide.
What is the SMILES notation for (1S,2R,6S,8S)-4-ethyl-8,10,12-trimethyl-7-oxa-4-aza-12-azoniatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione iodide?
The canonical SMILES for (1S,2R,6S,8S)-4-ethyl-8,10,12-trimethyl-7-oxa-4-aza-12-azoniatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione iodide is CCN1C(=O)[C@H]2[C@H](O[C@@]3(C)C=C(C)C=[N+](C)[C@@H]23)C1=O.[I-].
What is the InChIKey of (1S,2R,6S,8S)-4-ethyl-8,10,12-trimethyl-7-oxa-4-aza-12-azoniatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione iodide?
The InChIKey is ZVPKIGZWZMBTLG-KSVZSFFDSA-M. The full InChI is InChI=1S/C14H19N2O3.HI/c1-5-16-12(17)9-10(13(16)18)19-14(3)6-8(2)7-15(4)11(9)14;/h6-7,9-11H,5H2,1-4H3;1H/q+1;/p-1/t9-,10-,11-,14-;/m0./s1.
What are the key properties of (1S,2R,6S,8S)-4-ethyl-8,10,12-trimethyl-7-oxa-4-aza-12-azoniatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione iodide?
(1S,2R,6S,8S)-4-ethyl-8,10,12-trimethyl-7-oxa-4-aza-12-azoniatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione iodide has a molecular weight of 390.22 g/mol, XLogP of -2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,8S)-4-ethyl-8,10,12-trimethyl-7-oxa-4-aza-12-azoniatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione iodide is sourced from PubChem (CID 160615355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).