(Z)-N-[(Z)-benzylideneamino]-1-[5-[(E)-N-[(Z)-benzylideneamino]-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine;dichloroiron

C22H21Cl2FeN5 — CID 59883821

IUPAC(Z)-N-[(Z)-benzylideneamino]-1-[5-[(E)-N-[(Z)-benzylideneamino]-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine;dichloroiron
SMILESC/C(=N\N=C/c1ccccc1)C1=CCC(/C(C)=N/N=C\c2ccccc2)=N1.Cl[Fe]Cl
InChIInChI=1S/C22H21N5.2ClH.Fe/c1-17(26-23-15-19-9-5-3-6-10-19)21-13-14-22(25-21)18(2)27-24-16-20-11-7-4-8-12-20;;;/h3-13,15-16H,14H2,1-2H3;2*1H;/q;;;+2/p-2/b23-15-,24-16-,26-17+,27-18+;;;
InChIKeyFAXCECWJLOTTOR-QQYDXZEWSA-L
MW482.20 g/mol
LogP6.08
Rot. Bonds6

About (Z)-N-[(Z)-benzylideneamino]-1-[5-[(E)-N-[(Z)-benzylideneamino]-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine;dichloroiron

(Z)-N-[(Z)-benzylideneamino]-1-[5-[(E)-N-[(Z)-benzylideneamino]-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine;dichloroiron (PubChem CID 59883821) has the molecular formula C22H21Cl2FeN5 and a molecular weight of 482.20 g/mol. Its IUPAC name is (Z)-N-[(Z)-benzylideneamino]-1-[5-[(E)-N-[(Z)-benzylideneamino]-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine;dichloroiron.

Molecular Properties

Compound Name(Z)-N-[(Z)-benzylideneamino]-1-[5-[(E)-N-[(Z)-benzylideneamino]-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine;dichloroiron
PubChem CID59883821
Molecular FormulaC22H21Cl2FeN5
Molecular Weight482.20 g/mol
Exact Mass481.05
IUPAC Name(Z)-N-[(Z)-benzylideneamino]-1-[5-[(E)-N-[(Z)-benzylideneamino]-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine;dichloroiron
SMILESC/C(=N\N=C/c1ccccc1)C1=CCC(/C(C)=N/N=C\c2ccccc2)=N1.Cl[Fe]Cl
InChIInChI=1S/C22H21N5.2ClH.Fe/c1-17(26-23-15-19-9-5-3-6-10-19)21-13-14-22(25-21)18(2)27-24-16-20-11-7-4-8-12-20;;;/h3-13,15-16H,14H2,1-2H3;2*1H;/q;;;+2/p-2/b23-15-,24-16-,26-17+,27-18+;;;
InChIKeyFAXCECWJLOTTOR-QQYDXZEWSA-L
XLogP6.08
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.20
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(Z)-benzylideneamino]-1-[5-[(E)-N-[(Z)-benzylideneamino]-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine;dichloroiron?
The IUPAC name of (Z)-N-[(Z)-benzylideneamino]-1-[5-[(E)-N-[(Z)-benzylideneamino]-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine;dichloroiron (CID 59883821) is (Z)-N-[(Z)-benzylideneamino]-1-[5-[(E)-N-[(Z)-benzylideneamino]-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine;dichloroiron.
What is the SMILES notation for (Z)-N-[(Z)-benzylideneamino]-1-[5-[(E)-N-[(Z)-benzylideneamino]-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine;dichloroiron?
The canonical SMILES for (Z)-N-[(Z)-benzylideneamino]-1-[5-[(E)-N-[(Z)-benzylideneamino]-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine;dichloroiron is C/C(=N\N=C/c1ccccc1)C1=CCC(/C(C)=N/N=C\c2ccccc2)=N1.Cl[Fe]Cl.
What is the InChIKey of (Z)-N-[(Z)-benzylideneamino]-1-[5-[(E)-N-[(Z)-benzylideneamino]-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine;dichloroiron?
The InChIKey is FAXCECWJLOTTOR-QQYDXZEWSA-L. The full InChI is InChI=1S/C22H21N5.2ClH.Fe/c1-17(26-23-15-19-9-5-3-6-10-19)21-13-14-22(25-21)18(2)27-24-16-20-11-7-4-8-12-20;;;/h3-13,15-16H,14H2,1-2H3;2*1H;/q;;;+2/p-2/b23-15-,24-16-,26-17+,27-18+;;;.
What are the key properties of (Z)-N-[(Z)-benzylideneamino]-1-[5-[(E)-N-[(Z)-benzylideneamino]-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine;dichloroiron?
(Z)-N-[(Z)-benzylideneamino]-1-[5-[(E)-N-[(Z)-benzylideneamino]-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine;dichloroiron has a molecular weight of 482.20 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(Z)-benzylideneamino]-1-[5-[(E)-N-[(Z)-benzylideneamino]-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine;dichloroiron is sourced from PubChem (CID 59883821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).