CID 137099323

C20H22ClN4Si — CID 137099323

IUPAC—
SMILES[Si]N1CCCC2(CC1)Nc1ccccc1N/C2=N\Cc1cccc(Cl)c1
InChIInChI=1S/C20H22ClN4Si/c21-16-6-3-5-15(13-16)14-22-19-20(9-4-11-25(26)12-10-20)24-18-8-2-1-7-17(18)23-19/h1-3,5-8,13,24H,4,9-12,14H2,(H,22,23)
InChIKeyLVCHXOWYZBWHML-UHFFFAOYSA-N
MW381.96 g/mol
LogP4.08
Rot. Bonds2

About CID 137099323

CID 137099323 (PubChem CID 137099323) has the molecular formula C20H22ClN4Si and a molecular weight of 381.96 g/mol.

Molecular Properties

Compound NameCID 137099323
PubChem CID137099323
Molecular FormulaC20H22ClN4Si
Molecular Weight381.96 g/mol
Exact Mass381.13
IUPAC Name—
SMILES[Si]N1CCCC2(CC1)Nc1ccccc1N/C2=N\Cc1cccc(Cl)c1
InChIInChI=1S/C20H22ClN4Si/c21-16-6-3-5-15(13-16)14-22-19-20(9-4-11-25(26)12-10-20)24-18-8-2-1-7-17(18)23-19/h1-3,5-8,13,24H,4,9-12,14H2,(H,22,23)
InChIKeyLVCHXOWYZBWHML-UHFFFAOYSA-N
XLogP4.08
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.96
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 137099323?
The IUPAC name of CID 137099323 (CID 137099323) is not available.
What is the SMILES notation for CID 137099323?
The canonical SMILES for CID 137099323 is [Si]N1CCCC2(CC1)Nc1ccccc1N/C2=N\Cc1cccc(Cl)c1.
What is the InChIKey of CID 137099323?
The InChIKey is LVCHXOWYZBWHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN4Si/c21-16-6-3-5-15(13-16)14-22-19-20(9-4-11-25(26)12-10-20)24-18-8-2-1-7-17(18)23-19/h1-3,5-8,13,24H,4,9-12,14H2,(H,22,23).
What are the key properties of CID 137099323?
CID 137099323 has a molecular weight of 381.96 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137099323 is sourced from PubChem (CID 137099323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).