(4E,4aR,4bS,8aS)-4-hydroxyimino-8a-morpholin-4-yl-9-oxido-1,2,3,4b,5,6,7,8-octahydrocarbazol-9-ium-4a-ol

C16H25N3O4 — CID 98551589

IUPAC(4E,4aR,4bS,8aS)-4-hydroxyimino-8a-morpholin-4-yl-9-oxido-1,2,3,4b,5,6,7,8-octahydrocarbazol-9-ium-4a-ol
SMILES[O-][N+]1=C2CCC/C(=N\O)[C@]2(O)[C@H]2CCCC[C@@]21N1CCOCC1
InChIInChI=1S/C16H25N3O4/c20-16-12-4-1-2-7-15(12,18-8-10-23-11-9-18)19(22)14(16)6-3-5-13(16)17-21/h12,20-21H,1-11H2/b17-13+/t12-,15-,16+/m0/s1
InChIKeyRVDDMZVJRQNLED-LSXABQRPSA-N
MW323.39 g/mol
LogP0.92
Rot. Bonds1

About (4E,4aR,4bS,8aS)-4-hydroxyimino-8a-morpholin-4-yl-9-oxido-1,2,3,4b,5,6,7,8-octahydrocarbazol-9-ium-4a-ol

(4E,4aR,4bS,8aS)-4-hydroxyimino-8a-morpholin-4-yl-9-oxido-1,2,3,4b,5,6,7,8-octahydrocarbazol-9-ium-4a-ol (PubChem CID 98551589) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is (4E,4aR,4bS,8aS)-4-hydroxyimino-8a-morpholin-4-yl-9-oxido-1,2,3,4b,5,6,7,8-octahydrocarbazol-9-ium-4a-ol.

Molecular Properties

Compound Name(4E,4aR,4bS,8aS)-4-hydroxyimino-8a-morpholin-4-yl-9-oxido-1,2,3,4b,5,6,7,8-octahydrocarbazol-9-ium-4a-ol
PubChem CID98551589
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name(4E,4aR,4bS,8aS)-4-hydroxyimino-8a-morpholin-4-yl-9-oxido-1,2,3,4b,5,6,7,8-octahydrocarbazol-9-ium-4a-ol
SMILES[O-][N+]1=C2CCC/C(=N\O)[C@]2(O)[C@H]2CCCC[C@@]21N1CCOCC1
InChIInChI=1S/C16H25N3O4/c20-16-12-4-1-2-7-15(12,18-8-10-23-11-9-18)19(22)14(16)6-3-5-13(16)17-21/h12,20-21H,1-11H2/b17-13+/t12-,15-,16+/m0/s1
InChIKeyRVDDMZVJRQNLED-LSXABQRPSA-N
XLogP0.92
TPSA91.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 4548606
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(1S,11S,15S)-11-morpholin-4-yl-10-oxido-4-oxa-3,5-diaza-10-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene
CID 6581081
(NZ)-N-[(1S,2R,5S)-2,6,6-trimethyl-2-morpholin-4-yl-3-bicyclo[3.1.1]heptanylidene]hydroxylamine
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Frequently Asked Questions

What is the IUPAC name of (4E,4aR,4bS,8aS)-4-hydroxyimino-8a-morpholin-4-yl-9-oxido-1,2,3,4b,5,6,7,8-octahydrocarbazol-9-ium-4a-ol?
The IUPAC name of (4E,4aR,4bS,8aS)-4-hydroxyimino-8a-morpholin-4-yl-9-oxido-1,2,3,4b,5,6,7,8-octahydrocarbazol-9-ium-4a-ol (CID 98551589) is (4E,4aR,4bS,8aS)-4-hydroxyimino-8a-morpholin-4-yl-9-oxido-1,2,3,4b,5,6,7,8-octahydrocarbazol-9-ium-4a-ol.
What is the SMILES notation for (4E,4aR,4bS,8aS)-4-hydroxyimino-8a-morpholin-4-yl-9-oxido-1,2,3,4b,5,6,7,8-octahydrocarbazol-9-ium-4a-ol?
The canonical SMILES for (4E,4aR,4bS,8aS)-4-hydroxyimino-8a-morpholin-4-yl-9-oxido-1,2,3,4b,5,6,7,8-octahydrocarbazol-9-ium-4a-ol is [O-][N+]1=C2CCC/C(=N\O)[C@]2(O)[C@H]2CCCC[C@@]21N1CCOCC1.
What is the InChIKey of (4E,4aR,4bS,8aS)-4-hydroxyimino-8a-morpholin-4-yl-9-oxido-1,2,3,4b,5,6,7,8-octahydrocarbazol-9-ium-4a-ol?
The InChIKey is RVDDMZVJRQNLED-LSXABQRPSA-N. The full InChI is InChI=1S/C16H25N3O4/c20-16-12-4-1-2-7-15(12,18-8-10-23-11-9-18)19(22)14(16)6-3-5-13(16)17-21/h12,20-21H,1-11H2/b17-13+/t12-,15-,16+/m0/s1.
What are the key properties of (4E,4aR,4bS,8aS)-4-hydroxyimino-8a-morpholin-4-yl-9-oxido-1,2,3,4b,5,6,7,8-octahydrocarbazol-9-ium-4a-ol?
(4E,4aR,4bS,8aS)-4-hydroxyimino-8a-morpholin-4-yl-9-oxido-1,2,3,4b,5,6,7,8-octahydrocarbazol-9-ium-4a-ol has a molecular weight of 323.39 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,4aR,4bS,8aS)-4-hydroxyimino-8a-morpholin-4-yl-9-oxido-1,2,3,4b,5,6,7,8-octahydrocarbazol-9-ium-4a-ol is sourced from PubChem (CID 98551589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).