iron;bis(6-[[4-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]butylamino]methylidene]cyclohexa-2,4-dien-1-one);hydrate

C36H42Fe2N4O5 — CID 6850321

IUPACiron;bis(6-[[4-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]butylamino]methylidene]cyclohexa-2,4-dien-1-one);hydrate
SMILESO.O=C1C=CC=CC1=CNCCCCNC=C1C=CC=CC1=O.O=C1C=CC=CC1=CNCCCCNC=C1C=CC=CC1=O.[Fe].[Fe]
InChIInChI=1S/2C18H20N2O2.2Fe.H2O/c2*21-17-9-3-1-7-15(17)13-19-11-5-6-12-20-14-16-8-2-4-10-18(16)22;;;/h2*1-4,7-10,13-14,19-20H,5-6,11-12H2;;;1H2
InChIKeyXVYLRUOXIMVAIY-UHFFFAOYSA-N
MW722.45 g/mol
LogP3.38
Rot. Bonds14

About iron;bis(6-[[4-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]butylamino]methylidene]cyclohexa-2,4-dien-1-one);hydrate

iron;bis(6-[[4-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]butylamino]methylidene]cyclohexa-2,4-dien-1-one);hydrate (PubChem CID 6850321) has the molecular formula C36H42Fe2N4O5 and a molecular weight of 722.45 g/mol. Its IUPAC name is iron;bis(6-[[4-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]butylamino]methylidene]cyclohexa-2,4-dien-1-one);hydrate.

Molecular Properties

Compound Nameiron;bis(6-[[4-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]butylamino]methylidene]cyclohexa-2,4-dien-1-one);hydrate
PubChem CID6850321
Molecular FormulaC36H42Fe2N4O5
Molecular Weight722.45 g/mol
Exact Mass722.19
IUPAC Nameiron;bis(6-[[4-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]butylamino]methylidene]cyclohexa-2,4-dien-1-one);hydrate
SMILESO.O=C1C=CC=CC1=CNCCCCNC=C1C=CC=CC1=O.O=C1C=CC=CC1=CNCCCCNC=C1C=CC=CC1=O.[Fe].[Fe]
InChIInChI=1S/2C18H20N2O2.2Fe.H2O/c2*21-17-9-3-1-7-15(17)13-19-11-5-6-12-20-14-16-8-2-4-10-18(16)22;;;/h2*1-4,7-10,13-14,19-20H,5-6,11-12H2;;;1H2
InChIKeyXVYLRUOXIMVAIY-UHFFFAOYSA-N
XLogP3.38
TPSA147.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.45
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze iron;bis(6-[[4-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]butylamino]methylidene]cyclohexa-2,4-dien-1-one);hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of iron;bis(6-[[4-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]butylamino]methylidene]cyclohexa-2,4-dien-1-one);hydrate?
The IUPAC name of iron;bis(6-[[4-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]butylamino]methylidene]cyclohexa-2,4-dien-1-one);hydrate (CID 6850321) is iron;bis(6-[[4-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]butylamino]methylidene]cyclohexa-2,4-dien-1-one);hydrate.
What is the SMILES notation for iron;bis(6-[[4-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]butylamino]methylidene]cyclohexa-2,4-dien-1-one);hydrate?
The canonical SMILES for iron;bis(6-[[4-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]butylamino]methylidene]cyclohexa-2,4-dien-1-one);hydrate is O.O=C1C=CC=CC1=CNCCCCNC=C1C=CC=CC1=O.O=C1C=CC=CC1=CNCCCCNC=C1C=CC=CC1=O.[Fe].[Fe].
What is the InChIKey of iron;bis(6-[[4-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]butylamino]methylidene]cyclohexa-2,4-dien-1-one);hydrate?
The InChIKey is XVYLRUOXIMVAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20N2O2.2Fe.H2O/c2*21-17-9-3-1-7-15(17)13-19-11-5-6-12-20-14-16-8-2-4-10-18(16)22;;;/h2*1-4,7-10,13-14,19-20H,5-6,11-12H2;;;1H2.
What are the key properties of iron;bis(6-[[4-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]butylamino]methylidene]cyclohexa-2,4-dien-1-one);hydrate?
iron;bis(6-[[4-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]butylamino]methylidene]cyclohexa-2,4-dien-1-one);hydrate has a molecular weight of 722.45 g/mol, XLogP of 3.38, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iron;bis(6-[[4-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]butylamino]methylidene]cyclohexa-2,4-dien-1-one);hydrate is sourced from PubChem (CID 6850321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).