(2S,3aS,4Z)-4-hydroxyimino-2-methyl-2-morpholin-4-ium-4-yl-1-oxido-3,5,6,7-tetrahydroindol-1-ium-3a-ol

C13H22N3O4+ — CID 7377770

IUPAC(2S,3aS,4Z)-4-hydroxyimino-2-methyl-2-morpholin-4-ium-4-yl-1-oxido-3,5,6,7-tetrahydroindol-1-ium-3a-ol
SMILESC[C@@]1([NH+]2CCOCC2)C[C@@]2(O)C(=[N+]1[O-])CCC/C2=N/O
InChIInChI=1S/C13H21N3O4/c1-12(15-5-7-20-8-6-15)9-13(17)10(14-18)3-2-4-11(13)16(12)19/h17-18H,2-9H2,1H3/p+1/b14-10-/t12-,13-/m0/s1
InChIKeyVYCFGBOIQXZVRC-ABZBSAQLSA-O
MW284.34 g/mol
LogP-1.28
Rot. Bonds1

About (2S,3aS,4Z)-4-hydroxyimino-2-methyl-2-morpholin-4-ium-4-yl-1-oxido-3,5,6,7-tetrahydroindol-1-ium-3a-ol

(2S,3aS,4Z)-4-hydroxyimino-2-methyl-2-morpholin-4-ium-4-yl-1-oxido-3,5,6,7-tetrahydroindol-1-ium-3a-ol (PubChem CID 7377770) has the molecular formula C13H22N3O4+ and a molecular weight of 284.34 g/mol. Its IUPAC name is (2S,3aS,4Z)-4-hydroxyimino-2-methyl-2-morpholin-4-ium-4-yl-1-oxido-3,5,6,7-tetrahydroindol-1-ium-3a-ol.

Molecular Properties

Compound Name(2S,3aS,4Z)-4-hydroxyimino-2-methyl-2-morpholin-4-ium-4-yl-1-oxido-3,5,6,7-tetrahydroindol-1-ium-3a-ol
PubChem CID7377770
Molecular FormulaC13H22N3O4+
Molecular Weight284.34 g/mol
Exact Mass284.16
IUPAC Name(2S,3aS,4Z)-4-hydroxyimino-2-methyl-2-morpholin-4-ium-4-yl-1-oxido-3,5,6,7-tetrahydroindol-1-ium-3a-ol
SMILESC[C@@]1([NH+]2CCOCC2)C[C@@]2(O)C(=[N+]1[O-])CCC/C2=N/O
InChIInChI=1S/C13H21N3O4/c1-12(15-5-7-20-8-6-15)9-13(17)10(14-18)3-2-4-11(13)16(12)19/h17-18H,2-9H2,1H3/p+1/b14-10-/t12-,13-/m0/s1
InChIKeyVYCFGBOIQXZVRC-ABZBSAQLSA-O
XLogP-1.28
TPSA92.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze (2S,3aS,4Z)-4-hydroxyimino-2-methyl-2-morpholin-4-ium-4-yl-1-oxido-3,5,6,7-tetrahydroindol-1-ium-3a-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(7S,8aS)-8a-hydroxy-7-methyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-7-yl]azanium
CID 6974147
[(7R,8aR)-8a-hydroxy-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-7-yl]azanium
CID 7034988
(2Z)-1-ethoxy-2-hydroxyiminocyclohexan-1-ol
CID 45091147
N-[1-hydroxy-2,2-dimethyl-3-(5-methylfuran-2-yl)-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]hydroxylamine
CID 73246530
3,3-dimethyl-1-(oxan-4-yl)cyclopentan-1-ol
CID 80698554
3-hydroxyimino-2,2-dimethylcyclopentan-1-ol
CID 86707700
4-(cyclopenten-1-yl)morpholin-4-ium
CID 6950501
3,3-dimethyl-1-(oxan-4-yl)cyclobutan-1-ol
CID 130893120
3,3-dimethyl-1-(oxan-4-ylmethyl)cyclohexan-1-ol
CID 65153619
(NE)-N-[(3aS,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hydroxylamine
CID 134892693
(NZ)-N-[(1R,5S)-1,8,8-trimethyl-2-bicyclo[3.2.1]octanylidene]hydroxylamine
CID 23376293
(NZ)-N-[(1S,2R,5S)-2,6,6-trimethyl-2-morpholin-4-yl-3-bicyclo[3.1.1]heptanylidene]hydroxylamine
CID 11899014

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,4Z)-4-hydroxyimino-2-methyl-2-morpholin-4-ium-4-yl-1-oxido-3,5,6,7-tetrahydroindol-1-ium-3a-ol?
The IUPAC name of (2S,3aS,4Z)-4-hydroxyimino-2-methyl-2-morpholin-4-ium-4-yl-1-oxido-3,5,6,7-tetrahydroindol-1-ium-3a-ol (CID 7377770) is (2S,3aS,4Z)-4-hydroxyimino-2-methyl-2-morpholin-4-ium-4-yl-1-oxido-3,5,6,7-tetrahydroindol-1-ium-3a-ol.
What is the SMILES notation for (2S,3aS,4Z)-4-hydroxyimino-2-methyl-2-morpholin-4-ium-4-yl-1-oxido-3,5,6,7-tetrahydroindol-1-ium-3a-ol?
The canonical SMILES for (2S,3aS,4Z)-4-hydroxyimino-2-methyl-2-morpholin-4-ium-4-yl-1-oxido-3,5,6,7-tetrahydroindol-1-ium-3a-ol is C[C@@]1([NH+]2CCOCC2)C[C@@]2(O)C(=[N+]1[O-])CCC/C2=N/O.
What is the InChIKey of (2S,3aS,4Z)-4-hydroxyimino-2-methyl-2-morpholin-4-ium-4-yl-1-oxido-3,5,6,7-tetrahydroindol-1-ium-3a-ol?
The InChIKey is VYCFGBOIQXZVRC-ABZBSAQLSA-O. The full InChI is InChI=1S/C13H21N3O4/c1-12(15-5-7-20-8-6-15)9-13(17)10(14-18)3-2-4-11(13)16(12)19/h17-18H,2-9H2,1H3/p+1/b14-10-/t12-,13-/m0/s1.
What are the key properties of (2S,3aS,4Z)-4-hydroxyimino-2-methyl-2-morpholin-4-ium-4-yl-1-oxido-3,5,6,7-tetrahydroindol-1-ium-3a-ol?
(2S,3aS,4Z)-4-hydroxyimino-2-methyl-2-morpholin-4-ium-4-yl-1-oxido-3,5,6,7-tetrahydroindol-1-ium-3a-ol has a molecular weight of 284.34 g/mol, XLogP of -1.28, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,4Z)-4-hydroxyimino-2-methyl-2-morpholin-4-ium-4-yl-1-oxido-3,5,6,7-tetrahydroindol-1-ium-3a-ol is sourced from PubChem (CID 7377770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).