CID 174093335

C22H32BN2S — CID 174093335

IUPAC—
SMILES[B](c1nc2nc(C3CCCCCCC3)ccc2s1)C1CCCCCCC1
InChIInChI=1S/C22H32BN2S/c1-3-7-11-17(12-8-4-1)19-15-16-20-21(24-19)25-22(26-20)23-18-13-9-5-2-6-10-14-18/h15-18H,1-14H2
InChIKeyCHUGDASMMWZQEI-UHFFFAOYSA-N
MW367.39 g/mol
LogP6.38
Rot. Bonds3

About CID 174093335

CID 174093335 (PubChem CID 174093335) has the molecular formula C22H32BN2S and a molecular weight of 367.39 g/mol.

Molecular Properties

Compound NameCID 174093335
PubChem CID174093335
Molecular FormulaC22H32BN2S
Molecular Weight367.39 g/mol
Exact Mass367.24
IUPAC Name—
SMILES[B](c1nc2nc(C3CCCCCCC3)ccc2s1)C1CCCCCCC1
InChIInChI=1S/C22H32BN2S/c1-3-7-11-17(12-8-4-1)19-15-16-20-21(24-19)25-22(26-20)23-18-13-9-5-2-6-10-14-18/h15-18H,1-14H2
InChIKeyCHUGDASMMWZQEI-UHFFFAOYSA-N
XLogP6.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.39
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 174093335?
The IUPAC name of CID 174093335 (CID 174093335) is not available.
What is the SMILES notation for CID 174093335?
The canonical SMILES for CID 174093335 is [B](c1nc2nc(C3CCCCCCC3)ccc2s1)C1CCCCCCC1.
What is the InChIKey of CID 174093335?
The InChIKey is CHUGDASMMWZQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BN2S/c1-3-7-11-17(12-8-4-1)19-15-16-20-21(24-19)25-22(26-20)23-18-13-9-5-2-6-10-14-18/h15-18H,1-14H2.
What are the key properties of CID 174093335?
CID 174093335 has a molecular weight of 367.39 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174093335 is sourced from PubChem (CID 174093335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).