CID 134874085

C31H46FeNO2Si+ — CID 134874085

IUPAC—
SMILESCCC(C(=O)[N+]1[CH][CH][CH][C]1CO[Si](C)(C)C(C)(C)C)c1ccccc1.C[C]1[C](C)[C](C)[C](C)[C]1C.[Fe]
InChIInChI=1S/C21H31NO2Si.C10H15.Fe/c1-7-19(17-12-9-8-10-13-17)20(23)22-15-11-14-18(22)16-24-25(5,6)21(2,3)4;1-6-7(2)9(4)10(5)8(6)3;/h8-15,19H,7,16H2,1-6H3;1-5H3;/q+1;;
InChIKeyIANCRDJEIQTZHW-UHFFFAOYSA-N
MW548.65 g/mol
LogP7.95
Rot. Bonds6

About CID 134874085

CID 134874085 (PubChem CID 134874085) has the molecular formula C31H46FeNO2Si+ and a molecular weight of 548.65 g/mol.

Molecular Properties

Compound NameCID 134874085
PubChem CID134874085
Molecular FormulaC31H46FeNO2Si+
Molecular Weight548.65 g/mol
Exact Mass548.26
IUPAC Name—
SMILESCCC(C(=O)[N+]1[CH][CH][CH][C]1CO[Si](C)(C)C(C)(C)C)c1ccccc1.C[C]1[C](C)[C](C)[C](C)[C]1C.[Fe]
InChIInChI=1S/C21H31NO2Si.C10H15.Fe/c1-7-19(17-12-9-8-10-13-17)20(23)22-15-11-14-18(22)16-24-25(5,6)21(2,3)4;1-6-7(2)9(4)10(5)8(6)3;/h8-15,19H,7,16H2,1-6H3;1-5H3;/q+1;;
InChIKeyIANCRDJEIQTZHW-UHFFFAOYSA-N
XLogP7.95
TPSA32.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134874085?
The IUPAC name of CID 134874085 (CID 134874085) is not available.
What is the SMILES notation for CID 134874085?
The canonical SMILES for CID 134874085 is CCC(C(=O)[N+]1[CH][CH][CH][C]1CO[Si](C)(C)C(C)(C)C)c1ccccc1.C[C]1[C](C)[C](C)[C](C)[C]1C.[Fe].
What is the InChIKey of CID 134874085?
The InChIKey is IANCRDJEIQTZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2Si.C10H15.Fe/c1-7-19(17-12-9-8-10-13-17)20(23)22-15-11-14-18(22)16-24-25(5,6)21(2,3)4;1-6-7(2)9(4)10(5)8(6)3;/h8-15,19H,7,16H2,1-6H3;1-5H3;/q+1;;.
What are the key properties of CID 134874085?
CID 134874085 has a molecular weight of 548.65 g/mol, XLogP of 7.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134874085 is sourced from PubChem (CID 134874085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).