CID 158871625

C22H35BNO2 — CID 158871625

IUPAC—
SMILESCC.CC.Cc1c(OC[C@H](O)CN(C)C)cccc1-c1ccccc1.[B]
InChIInChI=1S/C18H23NO2.2C2H6.B/c1-14-17(15-8-5-4-6-9-15)10-7-11-18(14)21-13-16(20)12-19(2)3;2*1-2;/h4-11,16,20H,12-13H2,1-3H3;2*1-2H3;/t16-;;;/m1.../s1
InChIKeyFNFSUGSIOAFOGT-UFRNLTNDSA-N
MW356.34 g/mol
LogP4.63
Rot. Bonds6

About CID 158871625

CID 158871625 (PubChem CID 158871625) has the molecular formula C22H35BNO2 and a molecular weight of 356.34 g/mol.

Molecular Properties

Compound NameCID 158871625
PubChem CID158871625
Molecular FormulaC22H35BNO2
Molecular Weight356.34 g/mol
Exact Mass356.28
IUPAC Name—
SMILESCC.CC.Cc1c(OC[C@H](O)CN(C)C)cccc1-c1ccccc1.[B]
InChIInChI=1S/C18H23NO2.2C2H6.B/c1-14-17(15-8-5-4-6-9-15)10-7-11-18(14)21-13-16(20)12-19(2)3;2*1-2;/h4-11,16,20H,12-13H2,1-3H3;2*1-2H3;/t16-;;;/m1.../s1
InChIKeyFNFSUGSIOAFOGT-UFRNLTNDSA-N
XLogP4.63
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 158871625?
The IUPAC name of CID 158871625 (CID 158871625) is not available.
What is the SMILES notation for CID 158871625?
The canonical SMILES for CID 158871625 is CC.CC.Cc1c(OC[C@H](O)CN(C)C)cccc1-c1ccccc1.[B].
What is the InChIKey of CID 158871625?
The InChIKey is FNFSUGSIOAFOGT-UFRNLTNDSA-N. The full InChI is InChI=1S/C18H23NO2.2C2H6.B/c1-14-17(15-8-5-4-6-9-15)10-7-11-18(14)21-13-16(20)12-19(2)3;2*1-2;/h4-11,16,20H,12-13H2,1-3H3;2*1-2H3;/t16-;;;/m1.../s1.
What are the key properties of CID 158871625?
CID 158871625 has a molecular weight of 356.34 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158871625 is sourced from PubChem (CID 158871625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).