benzene;carbanide;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethyl but-2-enoate;bis(vanadium)

C27H34N2O6V2-2 — CID 159781959

IUPACbenzene;carbanide;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethyl but-2-enoate;bis(vanadium)
SMILESCC=CC(=O)OCC.CN1C(=O)C2(C1=O)C(=O)N(C)C2=O.[CH3-].[CH3-].[V].[V].c1ccccc1.c1ccccc1
InChIInChI=1S/C7H6N2O4.C6H10O2.2C6H6.2CH3.2V/c1-8-3(10)7(4(8)11)5(12)9(2)6(7)13;1-3-5-6(7)8-4-2;2*1-2-4-6-5-3-1;;;;/h1-2H3;3,5H,4H2,1-2H3;2*1-6H;2*1H3;;/q;;;;2*-1;;
InChIKeyOXVMSHKKWXHEHL-UHFFFAOYSA-N
MW584.47 g/mol
LogP3.36
Rot. Bonds2

About benzene;carbanide;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethyl but-2-enoate;bis(vanadium)

benzene;carbanide;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethyl but-2-enoate;bis(vanadium) (PubChem CID 159781959) has the molecular formula C27H34N2O6V2-2 and a molecular weight of 584.47 g/mol. Its IUPAC name is benzene;carbanide;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethyl but-2-enoate;bis(vanadium).

Molecular Properties

Compound Namebenzene;carbanide;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethyl but-2-enoate;bis(vanadium)
PubChem CID159781959
Molecular FormulaC27H34N2O6V2-2
Molecular Weight584.47 g/mol
Exact Mass584.13
IUPAC Namebenzene;carbanide;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethyl but-2-enoate;bis(vanadium)
SMILESCC=CC(=O)OCC.CN1C(=O)C2(C1=O)C(=O)N(C)C2=O.[CH3-].[CH3-].[V].[V].c1ccccc1.c1ccccc1
InChIInChI=1S/C7H6N2O4.C6H10O2.2C6H6.2CH3.2V/c1-8-3(10)7(4(8)11)5(12)9(2)6(7)13;1-3-5-6(7)8-4-2;2*1-2-4-6-5-3-1;;;;/h1-2H3;3,5H,4H2,1-2H3;2*1-6H;2*1H3;;/q;;;;2*-1;;
InChIKeyOXVMSHKKWXHEHL-UHFFFAOYSA-N
XLogP3.36
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;carbanide;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethyl but-2-enoate;bis(vanadium)?
The IUPAC name of benzene;carbanide;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethyl but-2-enoate;bis(vanadium) (CID 159781959) is benzene;carbanide;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethyl but-2-enoate;bis(vanadium).
What is the SMILES notation for benzene;carbanide;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethyl but-2-enoate;bis(vanadium)?
The canonical SMILES for benzene;carbanide;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethyl but-2-enoate;bis(vanadium) is CC=CC(=O)OCC.CN1C(=O)C2(C1=O)C(=O)N(C)C2=O.[CH3-].[CH3-].[V].[V].c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;carbanide;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethyl but-2-enoate;bis(vanadium)?
The InChIKey is OXVMSHKKWXHEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4.C6H10O2.2C6H6.2CH3.2V/c1-8-3(10)7(4(8)11)5(12)9(2)6(7)13;1-3-5-6(7)8-4-2;2*1-2-4-6-5-3-1;;;;/h1-2H3;3,5H,4H2,1-2H3;2*1-6H;2*1H3;;/q;;;;2*-1;;.
What are the key properties of benzene;carbanide;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethyl but-2-enoate;bis(vanadium)?
benzene;carbanide;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethyl but-2-enoate;bis(vanadium) has a molecular weight of 584.47 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;carbanide;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethyl but-2-enoate;bis(vanadium) is sourced from PubChem (CID 159781959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).