CID 66572304

C26H29FeN3O4+2 — CID 66572304

IUPAC—
SMILESCCOC(=O)c1cc([C]2[CH][CH][CH][CH]2)nn1C[C@H](O)CNc1ccc(OC)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C21H24N3O4.C5H5.Fe/c1-3-28-21(26)20-12-19(15-6-4-5-7-15)23-24(20)14-17(25)13-22-16-8-10-18(27-2)11-9-16;1-2-4-5-3-1;/h4-12,17,22,25H,3,13-14H2,1-2H3;1-5H;/q;;+2/t17-;;/m1../s1
InChIKeyMHWZNTCOMNURRP-ZEECNFPPSA-N
MW503.38 g/mol
LogP3.31
Rot. Bonds9

About CID 66572304

CID 66572304 (PubChem CID 66572304) has the molecular formula C26H29FeN3O4+2 and a molecular weight of 503.38 g/mol.

Molecular Properties

Compound NameCID 66572304
PubChem CID66572304
Molecular FormulaC26H29FeN3O4+2
Molecular Weight503.38 g/mol
Exact Mass503.15
IUPAC Name—
SMILESCCOC(=O)c1cc([C]2[CH][CH][CH][CH]2)nn1C[C@H](O)CNc1ccc(OC)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C21H24N3O4.C5H5.Fe/c1-3-28-21(26)20-12-19(15-6-4-5-7-15)23-24(20)14-17(25)13-22-16-8-10-18(27-2)11-9-16;1-2-4-5-3-1;/h4-12,17,22,25H,3,13-14H2,1-2H3;1-5H;/q;;+2/t17-;;/m1../s1
InChIKeyMHWZNTCOMNURRP-ZEECNFPPSA-N
XLogP3.31
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 66572304?
The IUPAC name of CID 66572304 (CID 66572304) is not available.
What is the SMILES notation for CID 66572304?
The canonical SMILES for CID 66572304 is CCOC(=O)c1cc([C]2[CH][CH][CH][CH]2)nn1C[C@H](O)CNc1ccc(OC)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 66572304?
The InChIKey is MHWZNTCOMNURRP-ZEECNFPPSA-N. The full InChI is InChI=1S/C21H24N3O4.C5H5.Fe/c1-3-28-21(26)20-12-19(15-6-4-5-7-15)23-24(20)14-17(25)13-22-16-8-10-18(27-2)11-9-16;1-2-4-5-3-1;/h4-12,17,22,25H,3,13-14H2,1-2H3;1-5H;/q;;+2/t17-;;/m1../s1.
What are the key properties of CID 66572304?
CID 66572304 has a molecular weight of 503.38 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66572304 is sourced from PubChem (CID 66572304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).