CID 11827476

C32H37FeNO2+2 — CID 11827476

IUPAC—
SMILESCC/C([C]1[CH][CH][CH][CH]1)=C(/c1ccc(O)cc1)c1ccc(OCCCCN(C)C)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C27H32NO2.C5H5.Fe/c1-4-26(21-9-5-6-10-21)27(22-11-15-24(29)16-12-22)23-13-17-25(18-14-23)30-20-8-7-19-28(2)3;1-2-4-5-3-1;/h5-6,9-18,29H,4,7-8,19-20H2,1-3H3;1-5H;/q;;+2/b27-26+;;
InChIKeyRLYULJSBMHCICQ-YOYNBWDYSA-N
MW523.50 g/mol
LogP6.75
Rot. Bonds10

About CID 11827476

CID 11827476 (PubChem CID 11827476) has the molecular formula C32H37FeNO2+2 and a molecular weight of 523.50 g/mol.

Molecular Properties

Compound NameCID 11827476
PubChem CID11827476
Molecular FormulaC32H37FeNO2+2
Molecular Weight523.50 g/mol
Exact Mass523.22
IUPAC Name—
SMILESCC/C([C]1[CH][CH][CH][CH]1)=C(/c1ccc(O)cc1)c1ccc(OCCCCN(C)C)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C27H32NO2.C5H5.Fe/c1-4-26(21-9-5-6-10-21)27(22-11-15-24(29)16-12-22)23-13-17-25(18-14-23)30-20-8-7-19-28(2)3;1-2-4-5-3-1;/h5-6,9-18,29H,4,7-8,19-20H2,1-3H3;1-5H;/q;;+2/b27-26+;;
InChIKeyRLYULJSBMHCICQ-YOYNBWDYSA-N
XLogP6.75
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.50
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11827476?
The IUPAC name of CID 11827476 (CID 11827476) is not available.
What is the SMILES notation for CID 11827476?
The canonical SMILES for CID 11827476 is CC/C([C]1[CH][CH][CH][CH]1)=C(/c1ccc(O)cc1)c1ccc(OCCCCN(C)C)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11827476?
The InChIKey is RLYULJSBMHCICQ-YOYNBWDYSA-N. The full InChI is InChI=1S/C27H32NO2.C5H5.Fe/c1-4-26(21-9-5-6-10-21)27(22-11-15-24(29)16-12-22)23-13-17-25(18-14-23)30-20-8-7-19-28(2)3;1-2-4-5-3-1;/h5-6,9-18,29H,4,7-8,19-20H2,1-3H3;1-5H;/q;;+2/b27-26+;;.
What are the key properties of CID 11827476?
CID 11827476 has a molecular weight of 523.50 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11827476 is sourced from PubChem (CID 11827476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).