CID 89258781

C24H37BN2O2 — CID 89258781

IUPAC—
SMILES[B]c1cc(C(CN2CCC(N3CCCC3)CC2)C2(O)CCCCC2)ccc1OC
InChIInChI=1S/C24H37BN2O2/c1-29-23-8-7-19(17-22(23)25)21(24(28)11-3-2-4-12-24)18-26-15-9-20(10-16-26)27-13-5-6-14-27/h7-8,17,20-21,28H,2-6,9-16,18H2,1H3
InChIKeyFPJIBKDEMWZXAS-UHFFFAOYSA-N
MW396.38 g/mol
LogP2.83
Rot. Bonds6

About CID 89258781

CID 89258781 (PubChem CID 89258781) has the molecular formula C24H37BN2O2 and a molecular weight of 396.38 g/mol.

Molecular Properties

Compound NameCID 89258781
PubChem CID89258781
Molecular FormulaC24H37BN2O2
Molecular Weight396.38 g/mol
Exact Mass396.29
IUPAC Name—
SMILES[B]c1cc(C(CN2CCC(N3CCCC3)CC2)C2(O)CCCCC2)ccc1OC
InChIInChI=1S/C24H37BN2O2/c1-29-23-8-7-19(17-22(23)25)21(24(28)11-3-2-4-12-24)18-26-15-9-20(10-16-26)27-13-5-6-14-27/h7-8,17,20-21,28H,2-6,9-16,18H2,1H3
InChIKeyFPJIBKDEMWZXAS-UHFFFAOYSA-N
XLogP2.83
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
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 89258781?
The IUPAC name of CID 89258781 (CID 89258781) is not available.
What is the SMILES notation for CID 89258781?
The canonical SMILES for CID 89258781 is [B]c1cc(C(CN2CCC(N3CCCC3)CC2)C2(O)CCCCC2)ccc1OC.
What is the InChIKey of CID 89258781?
The InChIKey is FPJIBKDEMWZXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37BN2O2/c1-29-23-8-7-19(17-22(23)25)21(24(28)11-3-2-4-12-24)18-26-15-9-20(10-16-26)27-13-5-6-14-27/h7-8,17,20-21,28H,2-6,9-16,18H2,1H3.
What are the key properties of CID 89258781?
CID 89258781 has a molecular weight of 396.38 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89258781 is sourced from PubChem (CID 89258781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).