disodium;carbanide;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one

C20H26N2Na2O2-4 — CID 59977943

IUPACdisodium;carbanide;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one
SMILESO=C1C=C[C-]=CC1=CNCCNC=C1C=[C-]C=CC1=O.[CH3-].[CH3-].[CH3-].[CH3-].[Na+].[Na+]
InChIInChI=1S/C16H14N2O2.4CH3.2Na/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;;;;;;/h3-8,11-12,17-18H,9-10H2;4*1H3;;/q-2;4*-1;2*+1
InChIKeyMVUAGRGTZTXIBQ-UHFFFAOYSA-N
MW372.42 g/mol
LogP-3.26
Rot. Bonds5

About disodium;carbanide;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one

disodium;carbanide;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one (PubChem CID 59977943) has the molecular formula C20H26N2Na2O2-4 and a molecular weight of 372.42 g/mol. Its IUPAC name is disodium;carbanide;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Namedisodium;carbanide;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one
PubChem CID59977943
Molecular FormulaC20H26N2Na2O2-4
Molecular Weight372.42 g/mol
Exact Mass372.18
IUPAC Namedisodium;carbanide;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one
SMILESO=C1C=C[C-]=CC1=CNCCNC=C1C=[C-]C=CC1=O.[CH3-].[CH3-].[CH3-].[CH3-].[Na+].[Na+]
InChIInChI=1S/C16H14N2O2.4CH3.2Na/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;;;;;;/h3-8,11-12,17-18H,9-10H2;4*1H3;;/q-2;4*-1;2*+1
InChIKeyMVUAGRGTZTXIBQ-UHFFFAOYSA-N
XLogP-3.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 5-3.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N'-Bis(salicylidene)ethylenediaminocobalt(II)
CID 11012797
(6Z)-6-[[2-[bis[2-[[(Z)-(5-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]amino]ethylamino]methylidene]-2-methylcyclohexa-2,4-dien-1-one;tris(yttrium)
CID 58747588
(6Z)-4-methyl-6-[[2-[[(Z)-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;zinc
CID 5385183
copper;bis((6Z)-6-(methylaminomethylidene)cyclohexa-2,4-dien-1-one)
CID 5473425
bis((6Z)-6-(butylaminomethylidene)cyclohexa-2,4-dien-1-one);copper
CID 5474159
copper;bis((6Z)-6-[(propan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one)
CID 5475136
copper;bis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one)
CID 5475138
nickel;bis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one)
CID 5475142
cobalt;bis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one)
CID 5475145
bis((6Z)-6-[(tert-butylamino)methylidene]cyclohexa-2,4-dien-1-one);copper
CID 5475597
nickel;bis((6Z)-6-[(propan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one)
CID 5475600
bis((6Z)-6-[(propan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);zinc
CID 5475603

Frequently Asked Questions

What is the IUPAC name of disodium;carbanide;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one?
The IUPAC name of disodium;carbanide;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one (CID 59977943) is disodium;carbanide;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for disodium;carbanide;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one?
The canonical SMILES for disodium;carbanide;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one is O=C1C=C[C-]=CC1=CNCCNC=C1C=[C-]C=CC1=O.[CH3-].[CH3-].[CH3-].[CH3-].[Na+].[Na+].
What is the InChIKey of disodium;carbanide;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one?
The InChIKey is MVUAGRGTZTXIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2.4CH3.2Na/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;;;;;;/h3-8,11-12,17-18H,9-10H2;4*1H3;;/q-2;4*-1;2*+1.
What are the key properties of disodium;carbanide;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one?
disodium;carbanide;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 372.42 g/mol, XLogP of -3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;carbanide;6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 59977943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).