CID 158064901

C24H33BrN2O2Si — CID 158064901

IUPAC—
SMILESCC(C)(C)[Si]OC(C)(C)c1c(N)cccc1Br.CC1(c2ccc(C(N)=O)cc2)CC1
InChIInChI=1S/C13H20BrNOSi.C11H13NO/c1-12(2,3)17-16-13(4,5)11-9(14)7-6-8-10(11)15;1-11(6-7-11)9-4-2-8(3-5-9)10(12)13/h6-8H,15H2,1-5H3;2-5H,6-7H2,1H3,(H2,12,13)
InChIKeyKFXDKXPLYFLACU-UHFFFAOYSA-N
MW489.53 g/mol
LogP5.96
Rot. Bonds5

About CID 158064901

CID 158064901 (PubChem CID 158064901) has the molecular formula C24H33BrN2O2Si and a molecular weight of 489.53 g/mol.

Molecular Properties

Compound NameCID 158064901
PubChem CID158064901
Molecular FormulaC24H33BrN2O2Si
Molecular Weight489.53 g/mol
Exact Mass488.15
IUPAC Name—
SMILESCC(C)(C)[Si]OC(C)(C)c1c(N)cccc1Br.CC1(c2ccc(C(N)=O)cc2)CC1
InChIInChI=1S/C13H20BrNOSi.C11H13NO/c1-12(2,3)17-16-13(4,5)11-9(14)7-6-8-10(11)15;1-11(6-7-11)9-4-2-8(3-5-9)10(12)13/h6-8H,15H2,1-5H3;2-5H,6-7H2,1H3,(H2,12,13)
InChIKeyKFXDKXPLYFLACU-UHFFFAOYSA-N
XLogP5.96
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158064901?
The IUPAC name of CID 158064901 (CID 158064901) is not available.
What is the SMILES notation for CID 158064901?
The canonical SMILES for CID 158064901 is CC(C)(C)[Si]OC(C)(C)c1c(N)cccc1Br.CC1(c2ccc(C(N)=O)cc2)CC1.
What is the InChIKey of CID 158064901?
The InChIKey is KFXDKXPLYFLACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOSi.C11H13NO/c1-12(2,3)17-16-13(4,5)11-9(14)7-6-8-10(11)15;1-11(6-7-11)9-4-2-8(3-5-9)10(12)13/h6-8H,15H2,1-5H3;2-5H,6-7H2,1H3,(H2,12,13).
What are the key properties of CID 158064901?
CID 158064901 has a molecular weight of 489.53 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158064901 is sourced from PubChem (CID 158064901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).