CID 174093339

C24H36BN2O — CID 174093339

IUPAC—
SMILES[B](c1nc2ccc(C3CCCCCCCCC3)nc2o1)C1CCCCCCC1
InChIInChI=1S/C24H36BN2O/c1-2-5-9-13-19(14-10-6-3-1)21-17-18-22-23(26-21)28-24(27-22)25-20-15-11-7-4-8-12-16-20/h17-20H,1-16H2
InChIKeyVGJTXVCSMOSKDQ-UHFFFAOYSA-N
MW379.38 g/mol
LogP6.69
Rot. Bonds3

About CID 174093339

CID 174093339 (PubChem CID 174093339) has the molecular formula C24H36BN2O and a molecular weight of 379.38 g/mol.

Molecular Properties

Compound NameCID 174093339
PubChem CID174093339
Molecular FormulaC24H36BN2O
Molecular Weight379.38 g/mol
Exact Mass379.29
IUPAC Name—
SMILES[B](c1nc2ccc(C3CCCCCCCCC3)nc2o1)C1CCCCCCC1
InChIInChI=1S/C24H36BN2O/c1-2-5-9-13-19(14-10-6-3-1)21-17-18-22-23(26-21)28-24(27-22)25-20-15-11-7-4-8-12-16-20/h17-20H,1-16H2
InChIKeyVGJTXVCSMOSKDQ-UHFFFAOYSA-N
XLogP6.69
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.38
LogP ≤ 56.69
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 174093339?
The IUPAC name of CID 174093339 (CID 174093339) is not available.
What is the SMILES notation for CID 174093339?
The canonical SMILES for CID 174093339 is [B](c1nc2ccc(C3CCCCCCCCC3)nc2o1)C1CCCCCCC1.
What is the InChIKey of CID 174093339?
The InChIKey is VGJTXVCSMOSKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36BN2O/c1-2-5-9-13-19(14-10-6-3-1)21-17-18-22-23(26-21)28-24(27-22)25-20-15-11-7-4-8-12-16-20/h17-20H,1-16H2.
What are the key properties of CID 174093339?
CID 174093339 has a molecular weight of 379.38 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174093339 is sourced from PubChem (CID 174093339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).