CID 11591250

C28H35FeNOS+2 — CID 11591250

IUPAC—
SMILESCC(C)(C)[C@H]1COC([C]2[CH][CH][CH][C]2Sc2ccccc2)=N1.C[C]1[C](C)[C](C)[C](C)[C]1C.[Fe+2]
InChIInChI=1S/C18H20NOS.C10H15.Fe/c1-18(2,3)16-12-20-17(19-16)14-10-7-11-15(14)21-13-8-5-4-6-9-13;1-6-7(2)9(4)10(5)8(6)3;/h4-11,16H,12H2,1-3H3;1-5H3;/q;;+2/t16-;;/m1../s1
InChIKeyITWBGBGNEAMFKJ-GGMCWBHBSA-N
MW489.51 g/mol
LogP7.32
Rot. Bonds3

About CID 11591250

CID 11591250 (PubChem CID 11591250) has the molecular formula C28H35FeNOS+2 and a molecular weight of 489.51 g/mol.

Molecular Properties

Compound NameCID 11591250
PubChem CID11591250
Molecular FormulaC28H35FeNOS+2
Molecular Weight489.51 g/mol
Exact Mass489.18
IUPAC Name—
SMILESCC(C)(C)[C@H]1COC([C]2[CH][CH][CH][C]2Sc2ccccc2)=N1.C[C]1[C](C)[C](C)[C](C)[C]1C.[Fe+2]
InChIInChI=1S/C18H20NOS.C10H15.Fe/c1-18(2,3)16-12-20-17(19-16)14-10-7-11-15(14)21-13-8-5-4-6-9-13;1-6-7(2)9(4)10(5)8(6)3;/h4-11,16H,12H2,1-3H3;1-5H3;/q;;+2/t16-;;/m1../s1
InChIKeyITWBGBGNEAMFKJ-GGMCWBHBSA-N
XLogP7.32
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.51
LogP ≤ 57.32
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 11591250?
The IUPAC name of CID 11591250 (CID 11591250) is not available.
What is the SMILES notation for CID 11591250?
The canonical SMILES for CID 11591250 is CC(C)(C)[C@H]1COC([C]2[CH][CH][CH][C]2Sc2ccccc2)=N1.C[C]1[C](C)[C](C)[C](C)[C]1C.[Fe+2].
What is the InChIKey of CID 11591250?
The InChIKey is ITWBGBGNEAMFKJ-GGMCWBHBSA-N. The full InChI is InChI=1S/C18H20NOS.C10H15.Fe/c1-18(2,3)16-12-20-17(19-16)14-10-7-11-15(14)21-13-8-5-4-6-9-13;1-6-7(2)9(4)10(5)8(6)3;/h4-11,16H,12H2,1-3H3;1-5H3;/q;;+2/t16-;;/m1../s1.
What are the key properties of CID 11591250?
CID 11591250 has a molecular weight of 489.51 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11591250 is sourced from PubChem (CID 11591250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).