CID 161341395

C17H34BN2O3Si — CID 161341395

IUPAC—
SMILESC=CCON[C@H]1CN([B]C=O)[C@H](CC)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34BN2O3Si/c1-8-10-22-19-15-12-20(18-13-21)14(9-2)11-16(15)23-24(6,7)17(3,4)5/h8,13-16,19H,1,9-12H2,2-7H3/t14-,15+,16+/m1/s1
InChIKeyNSJHLHBOQWOERE-PMPSAXMXSA-N
MW353.37 g/mol
LogP2.75
Rot. Bonds9

About CID 161341395

CID 161341395 (PubChem CID 161341395) has the molecular formula C17H34BN2O3Si and a molecular weight of 353.37 g/mol.

Molecular Properties

Compound NameCID 161341395
PubChem CID161341395
Molecular FormulaC17H34BN2O3Si
Molecular Weight353.37 g/mol
Exact Mass353.24
IUPAC Name—
SMILESC=CCON[C@H]1CN([B]C=O)[C@H](CC)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34BN2O3Si/c1-8-10-22-19-15-12-20(18-13-21)14(9-2)11-16(15)23-24(6,7)17(3,4)5/h8,13-16,19H,1,9-12H2,2-7H3/t14-,15+,16+/m1/s1
InChIKeyNSJHLHBOQWOERE-PMPSAXMXSA-N
XLogP2.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161341395?
The IUPAC name of CID 161341395 (CID 161341395) is not available.
What is the SMILES notation for CID 161341395?
The canonical SMILES for CID 161341395 is C=CCON[C@H]1CN([B]C=O)[C@H](CC)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of CID 161341395?
The InChIKey is NSJHLHBOQWOERE-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H34BN2O3Si/c1-8-10-22-19-15-12-20(18-13-21)14(9-2)11-16(15)23-24(6,7)17(3,4)5/h8,13-16,19H,1,9-12H2,2-7H3/t14-,15+,16+/m1/s1.
What are the key properties of CID 161341395?
CID 161341395 has a molecular weight of 353.37 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161341395 is sourced from PubChem (CID 161341395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).