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

C16H20MnNO7+ — CID 134886936

IUPACazanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese
SMILESCCOC(=O)C(C(C)=O)[C@H]1C=CC(OC)=C[C@H]1C.N#[O+].[C-]#[O+].[C-]#[O+].[Mn]
InChIInChI=1S/C14H20O4.2CO.Mn.NO/c1-5-18-14(16)13(10(3)15)12-7-6-11(17-4)8-9(12)2;2*1-2;;1-2/h6-9,12-13H,5H2,1-4H3;;;;/q;;;;+1/t9-,12+,13?;;;;/m1..../s1
InChIKeyGHTOMJSPICMIEO-IHTWBTJTSA-N
MW393.27 g/mol
LogP1.93
Rot. Bonds5

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

azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese (PubChem CID 134886936) has the molecular formula C16H20MnNO7+ and a molecular weight of 393.27 g/mol. Its IUPAC name is azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese.

Molecular Properties

Compound Nameazanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese
PubChem CID134886936
Molecular FormulaC16H20MnNO7+
Molecular Weight393.27 g/mol
Exact Mass393.06
IUPAC Nameazanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese
SMILESCCOC(=O)C(C(C)=O)[C@H]1C=CC(OC)=C[C@H]1C.N#[O+].[C-]#[O+].[C-]#[O+].[Mn]
InChIInChI=1S/C14H20O4.2CO.Mn.NO/c1-5-18-14(16)13(10(3)15)12-7-6-11(17-4)8-9(12)2;2*1-2;;1-2/h6-9,12-13H,5H2,1-4H3;;;;/q;;;;+1/t9-,12+,13?;;;;/m1..../s1
InChIKeyGHTOMJSPICMIEO-IHTWBTJTSA-N
XLogP1.93
TPSA136.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese
CID 134886906
ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate
CID 134886937
[(1E)-buta-1,3-dienyl] acetate;butyl 2-acetyloxycyclohex-3-ene-1-carboxylate
CID 87957533
Buta-1,3-dienyl acetate;butyl 2-acetyloxycyclohex-3-ene-1-carboxylate
CID 158411020
dimethyl 2-[(3Z)-3-(4-methoxycyclohexa-2,4-dien-1-ylidene)butan-2-yl]propanedioate
CID 101127965

Frequently Asked Questions

What is the IUPAC name of azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese?
The IUPAC name of azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese (CID 134886936) is azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese.
What is the SMILES notation for azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese?
The canonical SMILES for azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese is CCOC(=O)C(C(C)=O)[C@H]1C=CC(OC)=C[C@H]1C.N#[O+].[C-]#[O+].[C-]#[O+].[Mn].
What is the InChIKey of azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese?
The InChIKey is GHTOMJSPICMIEO-IHTWBTJTSA-N. The full InChI is InChI=1S/C14H20O4.2CO.Mn.NO/c1-5-18-14(16)13(10(3)15)12-7-6-11(17-4)8-9(12)2;2*1-2;;1-2/h6-9,12-13H,5H2,1-4H3;;;;/q;;;;+1/t9-,12+,13?;;;;/m1..../s1.
What are the key properties of azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese?
azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese has a molecular weight of 393.27 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese is sourced from PubChem (CID 134886936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).