CID 18657893

C21H42BN2O3Si — CID 18657893

IUPAC—
SMILESCN1CCC([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)CC1.[B]
InChIInChI=1S/C21H42N2O3Si.B/c1-20(2,3)25-19(24)23-15-17(26-27(8,9)21(4,5)6)14-18(23)16-10-12-22(7)13-11-16;/h16-18H,10-15H2,1-9H3;/t17-,18+;/m1./s1
InChIKeyLLWMOZGERZKDDQ-URBRKQAFSA-N
MW409.48 g/mol
LogP4.35
Rot. Bonds3

About CID 18657893

CID 18657893 (PubChem CID 18657893) has the molecular formula C21H42BN2O3Si and a molecular weight of 409.48 g/mol.

Molecular Properties

Compound NameCID 18657893
PubChem CID18657893
Molecular FormulaC21H42BN2O3Si
Molecular Weight409.48 g/mol
Exact Mass409.31
IUPAC Name—
SMILESCN1CCC([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)CC1.[B]
InChIInChI=1S/C21H42N2O3Si.B/c1-20(2,3)25-19(24)23-15-17(26-27(8,9)21(4,5)6)14-18(23)16-10-12-22(7)13-11-16;/h16-18H,10-15H2,1-9H3;/t17-,18+;/m1./s1
InChIKeyLLWMOZGERZKDDQ-URBRKQAFSA-N
XLogP4.35
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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 18657893?
The IUPAC name of CID 18657893 (CID 18657893) is not available.
What is the SMILES notation for CID 18657893?
The canonical SMILES for CID 18657893 is CN1CCC([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)CC1.[B].
What is the InChIKey of CID 18657893?
The InChIKey is LLWMOZGERZKDDQ-URBRKQAFSA-N. The full InChI is InChI=1S/C21H42N2O3Si.B/c1-20(2,3)25-19(24)23-15-17(26-27(8,9)21(4,5)6)14-18(23)16-10-12-22(7)13-11-16;/h16-18H,10-15H2,1-9H3;/t17-,18+;/m1./s1.
What are the key properties of CID 18657893?
CID 18657893 has a molecular weight of 409.48 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18657893 is sourced from PubChem (CID 18657893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).