6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one;zinc

C17H18N2O2Zn — CID 6849043

IUPAC6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one;zinc
SMILESCC(CNC=C1C=CC=CC1=O)NC=C1C=CC=CC1=O.[Zn]
InChIInChI=1S/C17H18N2O2.Zn/c1-13(19-12-15-7-3-5-9-17(15)21)10-18-11-14-6-2-4-8-16(14)20;/h2-9,11-13,18-19H,10H2,1H3;
InChIKeyZBBXXRJFONBIHP-UHFFFAOYSA-N
MW347.73 g/mol
LogP1.71
Rot. Bonds5

About 6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one;zinc

6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one;zinc (PubChem CID 6849043) has the molecular formula C17H18N2O2Zn and a molecular weight of 347.73 g/mol. Its IUPAC name is 6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one;zinc.

Molecular Properties

Compound Name6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one;zinc
PubChem CID6849043
Molecular FormulaC17H18N2O2Zn
Molecular Weight347.73 g/mol
Exact Mass346.07
IUPAC Name6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one;zinc
SMILESCC(CNC=C1C=CC=CC1=O)NC=C1C=CC=CC1=O.[Zn]
InChIInChI=1S/C17H18N2O2.Zn/c1-13(19-12-15-7-3-5-9-17(15)21)10-18-11-14-6-2-4-8-16(14)20;/h2-9,11-13,18-19H,10H2,1H3;
InChIKeyZBBXXRJFONBIHP-UHFFFAOYSA-N
XLogP1.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.73
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

nickel;(6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one
CID 5379012
Cobalt;6-[[[2-methyl-2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]cyclohexa-2,4-dien-1-one
CID 5379363
Copper;6-[[[2-methyl-2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]cyclohexa-2,4-dien-1-one
CID 5379395
6-[[[2-Methyl-2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]cyclohexa-2,4-dien-1-one;palladium
CID 5379751
(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
manganese;(6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one
CID 5462841
copper;(6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one
CID 5462857
(6Z)-6-[[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;zinc
CID 5473387
CID 5473830
CID 5473830
bis((6Z)-6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper
CID 5475135
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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one;zinc?
The IUPAC name of 6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one;zinc (CID 6849043) is 6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one;zinc.
What is the SMILES notation for 6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one;zinc?
The canonical SMILES for 6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one;zinc is CC(CNC=C1C=CC=CC1=O)NC=C1C=CC=CC1=O.[Zn].
What is the InChIKey of 6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one;zinc?
The InChIKey is ZBBXXRJFONBIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2.Zn/c1-13(19-12-15-7-3-5-9-17(15)21)10-18-11-14-6-2-4-8-16(14)20;/h2-9,11-13,18-19H,10H2,1H3;.
What are the key properties of 6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one;zinc?
6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one;zinc has a molecular weight of 347.73 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one;zinc is sourced from PubChem (CID 6849043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).