CID 18657891

C21H42BN2O3Si — CID 18657891

IUPAC—
SMILESCCN1CCC([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)C1.[B]
InChIInChI=1S/C21H42N2O3Si.B/c1-10-22-12-11-16(14-22)18-13-17(26-27(8,9)21(5,6)7)15-23(18)19(24)25-20(2,3)4;/h16-18H,10-15H2,1-9H3;/t16?,17-,18+;/m1./s1
InChIKeyDFEBOXWNUOVMRH-SIDHBHHCSA-N
MW409.48 g/mol
LogP4.35
Rot. Bonds4

About CID 18657891

CID 18657891 (PubChem CID 18657891) has the molecular formula C21H42BN2O3Si and a molecular weight of 409.48 g/mol.

Molecular Properties

Compound NameCID 18657891
PubChem CID18657891
Molecular FormulaC21H42BN2O3Si
Molecular Weight409.48 g/mol
Exact Mass409.31
IUPAC Name—
SMILESCCN1CCC([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)C1.[B]
InChIInChI=1S/C21H42N2O3Si.B/c1-10-22-12-11-16(14-22)18-13-17(26-27(8,9)21(5,6)7)15-23(18)19(24)25-20(2,3)4;/h16-18H,10-15H2,1-9H3;/t16?,17-,18+;/m1./s1
InChIKeyDFEBOXWNUOVMRH-SIDHBHHCSA-N
XLogP4.35
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 18657891?
The IUPAC name of CID 18657891 (CID 18657891) is not available.
What is the SMILES notation for CID 18657891?
The canonical SMILES for CID 18657891 is CCN1CCC([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)C1.[B].
What is the InChIKey of CID 18657891?
The InChIKey is DFEBOXWNUOVMRH-SIDHBHHCSA-N. The full InChI is InChI=1S/C21H42N2O3Si.B/c1-10-22-12-11-16(14-22)18-13-17(26-27(8,9)21(5,6)7)15-23(18)19(24)25-20(2,3)4;/h16-18H,10-15H2,1-9H3;/t16?,17-,18+;/m1./s1.
What are the key properties of CID 18657891?
CID 18657891 has a molecular weight of 409.48 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18657891 is sourced from PubChem (CID 18657891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).