tris((Z)-1-(dimethylamino)-5-methyl-1,4-dioxohex-2-en-2-olate);iron(3+)

C27H42FeN3O9 — CID 71474271

IUPACtris((Z)-1-(dimethylamino)-5-methyl-1,4-dioxohex-2-en-2-olate);iron(3+)
SMILESCC(C)C(=O)/C=C(\[O-])C(=O)N(C)C.CC(C)C(=O)/C=C(\[O-])C(=O)N(C)C.CC(C)C(=O)/C=C(\[O-])C(=O)N(C)C.[Fe+3]
InChIInChI=1S/3C9H15NO3.Fe/c3*1-6(2)7(11)5-8(12)9(13)10(3)4;/h3*5-6,12H,1-4H3;/q;;;+3/p-3/b3*8-5-;
InChIKeyMWTPJZVCRUWKDY-YXKGCPEZSA-K
MW608.49 g/mol
LogP-1.37
Rot. Bonds9

About tris((Z)-1-(dimethylamino)-5-methyl-1,4-dioxohex-2-en-2-olate);iron(3+)

tris((Z)-1-(dimethylamino)-5-methyl-1,4-dioxohex-2-en-2-olate);iron(3+) (PubChem CID 71474271) has the molecular formula C27H42FeN3O9 and a molecular weight of 608.49 g/mol. Its IUPAC name is tris((Z)-1-(dimethylamino)-5-methyl-1,4-dioxohex-2-en-2-olate);iron(3+).

Molecular Properties

Compound Nametris((Z)-1-(dimethylamino)-5-methyl-1,4-dioxohex-2-en-2-olate);iron(3+)
PubChem CID71474271
Molecular FormulaC27H42FeN3O9
Molecular Weight608.49 g/mol
Exact Mass608.23
IUPAC Nametris((Z)-1-(dimethylamino)-5-methyl-1,4-dioxohex-2-en-2-olate);iron(3+)
SMILESCC(C)C(=O)/C=C(\[O-])C(=O)N(C)C.CC(C)C(=O)/C=C(\[O-])C(=O)N(C)C.CC(C)C(=O)/C=C(\[O-])C(=O)N(C)C.[Fe+3]
InChIInChI=1S/3C9H15NO3.Fe/c3*1-6(2)7(11)5-8(12)9(13)10(3)4;/h3*5-6,12H,1-4H3;/q;;;+3/p-3/b3*8-5-;
InChIKeyMWTPJZVCRUWKDY-YXKGCPEZSA-K
XLogP-1.37
TPSA181.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.49
LogP ≤ 5-1.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tris((Z)-1-(dimethylamino)-5-methyl-1,4-dioxohex-2-en-2-olate);iron(3+) with MolForge

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Related Compounds

2,6-dimethyl-5-oxohept-3-en-3-olate
CID 99939056
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one
CID 5378288
N,N,3-trimethyl-2-methylidenebutanamide
CID 57080569
bis(5-hydroxy-2-methylhex-4-en-3-one);methanone;ruthenium(2+)
CID 152982295
(E)-3-amino-6-methylhept-3-ene-2,5-dione
CID 170266164
calcium bis(2-methylpropanoate)
CID 102602609
tris(2-methylpropanoate);thallium(3+)
CID 173444614
barium(2+);bis(2-methylpropanoate)
CID 23219604
dilithium bis(2-methylpropanoate)
CID 86626069
(Z)-4-methoxy-2,7-dimethyloct-4-ene-3,6-dione
CID 58193333
(E)-1-chloro-1,2-dideuterio-4-methylpent-1-en-3-one
CID 102248178
sodium 1-(dimethylamino)-3-oxobut-1-en-1-olate
CID 23691582

Frequently Asked Questions

What is the IUPAC name of tris((Z)-1-(dimethylamino)-5-methyl-1,4-dioxohex-2-en-2-olate);iron(3+)?
The IUPAC name of tris((Z)-1-(dimethylamino)-5-methyl-1,4-dioxohex-2-en-2-olate);iron(3+) (CID 71474271) is tris((Z)-1-(dimethylamino)-5-methyl-1,4-dioxohex-2-en-2-olate);iron(3+).
What is the SMILES notation for tris((Z)-1-(dimethylamino)-5-methyl-1,4-dioxohex-2-en-2-olate);iron(3+)?
The canonical SMILES for tris((Z)-1-(dimethylamino)-5-methyl-1,4-dioxohex-2-en-2-olate);iron(3+) is CC(C)C(=O)/C=C(\[O-])C(=O)N(C)C.CC(C)C(=O)/C=C(\[O-])C(=O)N(C)C.CC(C)C(=O)/C=C(\[O-])C(=O)N(C)C.[Fe+3].
What is the InChIKey of tris((Z)-1-(dimethylamino)-5-methyl-1,4-dioxohex-2-en-2-olate);iron(3+)?
The InChIKey is MWTPJZVCRUWKDY-YXKGCPEZSA-K. The full InChI is InChI=1S/3C9H15NO3.Fe/c3*1-6(2)7(11)5-8(12)9(13)10(3)4;/h3*5-6,12H,1-4H3;/q;;;+3/p-3/b3*8-5-;.
What are the key properties of tris((Z)-1-(dimethylamino)-5-methyl-1,4-dioxohex-2-en-2-olate);iron(3+)?
tris((Z)-1-(dimethylamino)-5-methyl-1,4-dioxohex-2-en-2-olate);iron(3+) has a molecular weight of 608.49 g/mol, XLogP of -1.37, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris((Z)-1-(dimethylamino)-5-methyl-1,4-dioxohex-2-en-2-olate);iron(3+) is sourced from PubChem (CID 71474271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).