CID 162441598

C30H36ClFN6O4Si- — CID 162441598

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCOc2c(Nc3ccnc4c3cnn4COCC[Si-](C)(C)C)cc(-c3cc(Cl)ccc3F)nc21
InChIInChI=1S/C30H36ClFN6O4Si/c1-30(2,3)42-29(39)37-11-12-41-26-25(16-24(36-28(26)37)20-15-19(31)7-8-22(20)32)35-23-9-10-33-27-21(23)17-34-38(27)18-40-13-14-43(4,5)6/h7-10,15-17H,11-14,18H2,1-6H3,(H,33,35,36)/q-1
InChIKeyNGBXNGVWYXXDNV-UHFFFAOYSA-N
MW627.19 g/mol
LogP7.48
Rot. Bonds8

About CID 162441598

CID 162441598 (PubChem CID 162441598) has the molecular formula C30H36ClFN6O4Si- and a molecular weight of 627.19 g/mol.

Molecular Properties

Compound NameCID 162441598
PubChem CID162441598
Molecular FormulaC30H36ClFN6O4Si-
Molecular Weight627.19 g/mol
Exact Mass626.22
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCOc2c(Nc3ccnc4c3cnn4COCC[Si-](C)(C)C)cc(-c3cc(Cl)ccc3F)nc21
InChIInChI=1S/C30H36ClFN6O4Si/c1-30(2,3)42-29(39)37-11-12-41-26-25(16-24(36-28(26)37)20-15-19(31)7-8-22(20)32)35-23-9-10-33-27-21(23)17-34-38(27)18-40-13-14-43(4,5)6/h7-10,15-17H,11-14,18H2,1-6H3,(H,33,35,36)/q-1
InChIKeyNGBXNGVWYXXDNV-UHFFFAOYSA-N
XLogP7.48
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.19
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 162441598?
The IUPAC name of CID 162441598 (CID 162441598) is not available.
What is the SMILES notation for CID 162441598?
The canonical SMILES for CID 162441598 is CC(C)(C)OC(=O)N1CCOc2c(Nc3ccnc4c3cnn4COCC[Si-](C)(C)C)cc(-c3cc(Cl)ccc3F)nc21.
What is the InChIKey of CID 162441598?
The InChIKey is NGBXNGVWYXXDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN6O4Si/c1-30(2,3)42-29(39)37-11-12-41-26-25(16-24(36-28(26)37)20-15-19(31)7-8-22(20)32)35-23-9-10-33-27-21(23)17-34-38(27)18-40-13-14-43(4,5)6/h7-10,15-17H,11-14,18H2,1-6H3,(H,33,35,36)/q-1.
What are the key properties of CID 162441598?
CID 162441598 has a molecular weight of 627.19 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162441598 is sourced from PubChem (CID 162441598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).