azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese

C15H18MnNO6+ — CID 134886906

IUPACazanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese
SMILESCCOC(=O)C(C(C)=O)[C@H]1C=CC=C[C@H]1C.N#[O+].[C-]#[O+].[C-]#[O+].[Mn]
InChIInChI=1S/C13H18O3.2CO.Mn.NO/c1-4-16-13(15)12(10(3)14)11-8-6-5-7-9(11)2;2*1-2;;1-2/h5-9,11-12H,4H2,1-3H3;;;;/q;;;;+1/t9-,11+,12?;;;;/m1..../s1
InChIKeyFSKVPQLLVHBGEQ-CUUWAQFRSA-N
MW363.25 g/mol
LogP1.95
Rot. Bonds4

About azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese

azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese (PubChem CID 134886906) has the molecular formula C15H18MnNO6+ and a molecular weight of 363.25 g/mol. Its IUPAC name is azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese.

Molecular Properties

Compound Nameazanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese
PubChem CID134886906
Molecular FormulaC15H18MnNO6+
Molecular Weight363.25 g/mol
Exact Mass363.05
IUPAC Nameazanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese
SMILESCCOC(=O)C(C(C)=O)[C@H]1C=CC=C[C@H]1C.N#[O+].[C-]#[O+].[C-]#[O+].[Mn]
InChIInChI=1S/C13H18O3.2CO.Mn.NO/c1-4-16-13(15)12(10(3)14)11-8-6-5-7-9(11)2;2*1-2;;1-2/h5-9,11-12H,4H2,1-3H3;;;;/q;;;;+1/t9-,11+,12?;;;;/m1..../s1
InChIKeyFSKVPQLLVHBGEQ-CUUWAQFRSA-N
XLogP1.95
TPSA126.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese 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

Ethyl 2-cyclopent-3-en-1-yl-3-oxobutanoate
CID 357674
ethyl (1R,6S)-5,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 134856323
ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate
CID 134886560
azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese
CID 134886936
ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate
CID 134886937
Ethyl 2-cyclohepta-2,4,6-trien-1-yl-3-oxobutanoate
CID 134982001
methyl (5E)-2-propanoylocta-5,7-dienoate
CID 10375824
3-[(Z)-6-methoxycarbonyl-2-hexenyl]-4-oxotetrahydropyran
CID 14621526
diethyl (E)-2-acetylnon-4-enedioate
CID 20563691
ethyl (E)-2-propanoylhept-5-enoate
CID 21660865
Methyl 7-(4-oxooxan-3-yl)hept-5-enoate
CID 53931072
Diethyl 2-acetylnon-4-enedioate
CID 54405770

Frequently Asked Questions

What is the IUPAC name of azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese?
The IUPAC name of azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese (CID 134886906) is azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese.
What is the SMILES notation for azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese?
The canonical SMILES for azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese is CCOC(=O)C(C(C)=O)[C@H]1C=CC=C[C@H]1C.N#[O+].[C-]#[O+].[C-]#[O+].[Mn].
What is the InChIKey of azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese?
The InChIKey is FSKVPQLLVHBGEQ-CUUWAQFRSA-N. The full InChI is InChI=1S/C13H18O3.2CO.Mn.NO/c1-4-16-13(15)12(10(3)14)11-8-6-5-7-9(11)2;2*1-2;;1-2/h5-9,11-12H,4H2,1-3H3;;;;/q;;;;+1/t9-,11+,12?;;;;/m1..../s1.
What are the key properties of azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese?
azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese has a molecular weight of 363.25 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese is sourced from PubChem (CID 134886906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).