(E)-ethoxy-[(15E)-15-[ethoxy(oxido)methylidene]-3,16-dimethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,13,16,18,20-decaen-4-ylidene]methanolate;iron(2+)

C26H26FeN4O4 — CID 51346239

IUPAC(E)-ethoxy-[(15E)-15-[ethoxy(oxido)methylidene]-3,16-dimethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,13,16,18,20-decaen-4-ylidene]methanolate;iron(2+)
SMILESCCO/C([O-])=c1\cnc2ccccc2nc/c(=C(/[O-])OCC)c(C)nc2ccccc2nc1C.[Fe+2]
InChIInChI=1S/C26H28N4O4.Fe/c1-5-33-25(31)19-15-27-21-11-7-8-12-22(21)28-16-20(26(32)34-6-2)18(4)30-24-14-10-9-13-23(24)29-17(19)3;/h7-16,31-32H,5-6H2,1-4H3;/q;+2/p-2/b25-19+,26-20+,27-15+,28-16+,29-17+,30-18+;
InChIKeyZSKHNJYPYWAHEP-JUDWIBMXSA-L
MW514.36 g/mol
LogP1.36
Rot. Bonds4

About (E)-ethoxy-[(15E)-15-[ethoxy(oxido)methylidene]-3,16-dimethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,13,16,18,20-decaen-4-ylidene]methanolate;iron(2+)

(E)-ethoxy-[(15E)-15-[ethoxy(oxido)methylidene]-3,16-dimethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,13,16,18,20-decaen-4-ylidene]methanolate;iron(2+) (PubChem CID 51346239) has the molecular formula C26H26FeN4O4 and a molecular weight of 514.36 g/mol. Its IUPAC name is (E)-ethoxy-[(15E)-15-[ethoxy(oxido)methylidene]-3,16-dimethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,13,16,18,20-decaen-4-ylidene]methanolate;iron(2+).

Molecular Properties

Compound Name(E)-ethoxy-[(15E)-15-[ethoxy(oxido)methylidene]-3,16-dimethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,13,16,18,20-decaen-4-ylidene]methanolate;iron(2+)
PubChem CID51346239
Molecular FormulaC26H26FeN4O4
Molecular Weight514.36 g/mol
Exact Mass514.13
IUPAC Name(E)-ethoxy-[(15E)-15-[ethoxy(oxido)methylidene]-3,16-dimethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,13,16,18,20-decaen-4-ylidene]methanolate;iron(2+)
SMILESCCO/C([O-])=c1\cnc2ccccc2nc/c(=C(/[O-])OCC)c(C)nc2ccccc2nc1C.[Fe+2]
InChIInChI=1S/C26H28N4O4.Fe/c1-5-33-25(31)19-15-27-21-11-7-8-12-22(21)28-16-20(26(32)34-6-2)18(4)30-24-14-10-9-13-23(24)29-17(19)3;/h7-16,31-32H,5-6H2,1-4H3;/q;+2/p-2/b25-19+,26-20+,27-15+,28-16+,29-17+,30-18+;
InChIKeyZSKHNJYPYWAHEP-JUDWIBMXSA-L
XLogP1.36
TPSA116.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.36
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-ethoxy-[(15E)-15-[ethoxy(oxido)methylidene]-3,16-dimethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,13,16,18,20-decaen-4-ylidene]methanolate;iron(2+) with MolForge

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

Launch Full Analysis

Related Compounds

ethyl quinoxaline-2-carboxylate
CID 582701
ethyl quinoxaline-2-carboxylate;1H-pyrrole
CID 175129436
ethyl N-(quinoxalin-2-ylmethyl)carbamate
CID 110869614
ethyl 2-(3-methylquinoxalin-2-yl)oxyacetate
CID 86157030
ethyl 3-(quinoxalin-2-ylamino)propanoate
CID 47439650
2-methyl-3-quinoxalin-2-ylquinoxaline
CID 171905215
bis(2-methylquinoxaline);hydrate
CID 118096878
ethane;2-methylquinoxaline
CID 90767427
ethyl 2-[propyl(quinoxalin-2-yl)amino]acetate
CID 62358589
3-ethoxy-2-N-quinoxalin-2-ylcyclobutane-1,2-diamine
CID 66195145
ethyl N-[(3-methylquinoxalin-2-yl)methyl]carbamate
CID 110869683
2-(3-methylquinoxalin-2-yl)sulfanylphenol
CID 55067487

Frequently Asked Questions

What is the IUPAC name of (E)-ethoxy-[(15E)-15-[ethoxy(oxido)methylidene]-3,16-dimethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,13,16,18,20-decaen-4-ylidene]methanolate;iron(2+)?
The IUPAC name of (E)-ethoxy-[(15E)-15-[ethoxy(oxido)methylidene]-3,16-dimethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,13,16,18,20-decaen-4-ylidene]methanolate;iron(2+) (CID 51346239) is (E)-ethoxy-[(15E)-15-[ethoxy(oxido)methylidene]-3,16-dimethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,13,16,18,20-decaen-4-ylidene]methanolate;iron(2+).
What is the SMILES notation for (E)-ethoxy-[(15E)-15-[ethoxy(oxido)methylidene]-3,16-dimethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,13,16,18,20-decaen-4-ylidene]methanolate;iron(2+)?
The canonical SMILES for (E)-ethoxy-[(15E)-15-[ethoxy(oxido)methylidene]-3,16-dimethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,13,16,18,20-decaen-4-ylidene]methanolate;iron(2+) is CCO/C([O-])=c1\cnc2ccccc2nc/c(=C(/[O-])OCC)c(C)nc2ccccc2nc1C.[Fe+2].
What is the InChIKey of (E)-ethoxy-[(15E)-15-[ethoxy(oxido)methylidene]-3,16-dimethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,13,16,18,20-decaen-4-ylidene]methanolate;iron(2+)?
The InChIKey is ZSKHNJYPYWAHEP-JUDWIBMXSA-L. The full InChI is InChI=1S/C26H28N4O4.Fe/c1-5-33-25(31)19-15-27-21-11-7-8-12-22(21)28-16-20(26(32)34-6-2)18(4)30-24-14-10-9-13-23(24)29-17(19)3;/h7-16,31-32H,5-6H2,1-4H3;/q;+2/p-2/b25-19+,26-20+,27-15+,28-16+,29-17+,30-18+;.
What are the key properties of (E)-ethoxy-[(15E)-15-[ethoxy(oxido)methylidene]-3,16-dimethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,13,16,18,20-decaen-4-ylidene]methanolate;iron(2+)?
(E)-ethoxy-[(15E)-15-[ethoxy(oxido)methylidene]-3,16-dimethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,13,16,18,20-decaen-4-ylidene]methanolate;iron(2+) has a molecular weight of 514.36 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-ethoxy-[(15E)-15-[ethoxy(oxido)methylidene]-3,16-dimethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,13,16,18,20-decaen-4-ylidene]methanolate;iron(2+) is sourced from PubChem (CID 51346239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).