CID 71481638

C30H33FeN3O3+2 — CID 71481638

IUPAC—
SMILESO=C(C[C]1[CH][CH][CH][CH]1)N1CCC(C(=O)N2CC(=O)N3CCc4ccccc4C3C2)CC1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C25H28N3O3.C5H5.Fe/c29-23(15-18-5-1-2-6-18)26-12-9-20(10-13-26)25(31)27-16-22-21-8-4-3-7-19(21)11-14-28(22)24(30)17-27;1-2-4-5-3-1;/h1-8,20,22H,9-17H2;1-5H;/q;;+2
InChIKeyMPXXNGUVARDQRD-UHFFFAOYSA-N
MW539.46 g/mol
LogP3.01
Rot. Bonds3

About CID 71481638

CID 71481638 (PubChem CID 71481638) has the molecular formula C30H33FeN3O3+2 and a molecular weight of 539.46 g/mol.

Molecular Properties

Compound NameCID 71481638
PubChem CID71481638
Molecular FormulaC30H33FeN3O3+2
Molecular Weight539.46 g/mol
Exact Mass539.19
IUPAC Name—
SMILESO=C(C[C]1[CH][CH][CH][CH]1)N1CCC(C(=O)N2CC(=O)N3CCc4ccccc4C3C2)CC1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C25H28N3O3.C5H5.Fe/c29-23(15-18-5-1-2-6-18)26-12-9-20(10-13-26)25(31)27-16-22-21-8-4-3-7-19(21)11-14-28(22)24(30)17-27;1-2-4-5-3-1;/h1-8,20,22H,9-17H2;1-5H;/q;;+2
InChIKeyMPXXNGUVARDQRD-UHFFFAOYSA-N
XLogP3.01
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 71481638?
The IUPAC name of CID 71481638 (CID 71481638) is not available.
What is the SMILES notation for CID 71481638?
The canonical SMILES for CID 71481638 is O=C(C[C]1[CH][CH][CH][CH]1)N1CCC(C(=O)N2CC(=O)N3CCc4ccccc4C3C2)CC1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 71481638?
The InChIKey is MPXXNGUVARDQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N3O3.C5H5.Fe/c29-23(15-18-5-1-2-6-18)26-12-9-20(10-13-26)25(31)27-16-22-21-8-4-3-7-19(21)11-14-28(22)24(30)17-27;1-2-4-5-3-1;/h1-8,20,22H,9-17H2;1-5H;/q;;+2.
What are the key properties of CID 71481638?
CID 71481638 has a molecular weight of 539.46 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71481638 is sourced from PubChem (CID 71481638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).