CID 87153269

C23H42BN3O5 — CID 87153269

IUPAC—
SMILES[B][C@@H]1O[C@H](COC)C(OC)[C@@H]1OCC(=O)N(CCN1CCCCC1)CCN1CCCCC1
InChIInChI=1S/C23H42BN3O5/c1-29-17-19-21(30-2)22(23(24)32-19)31-18-20(28)27(15-13-25-9-5-3-6-10-25)16-14-26-11-7-4-8-12-26/h19,21-23H,3-18H2,1-2H3/t19-,21?,22+,23-/m1/s1
InChIKeyFQFPHTMMBQRNTF-YQAIZRMESA-N
MW451.42 g/mol
LogP0.73
Rot. Bonds12

About CID 87153269

CID 87153269 (PubChem CID 87153269) has the molecular formula C23H42BN3O5 and a molecular weight of 451.42 g/mol.

Molecular Properties

Compound NameCID 87153269
PubChem CID87153269
Molecular FormulaC23H42BN3O5
Molecular Weight451.42 g/mol
Exact Mass451.32
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC)C(OC)[C@@H]1OCC(=O)N(CCN1CCCCC1)CCN1CCCCC1
InChIInChI=1S/C23H42BN3O5/c1-29-17-19-21(30-2)22(23(24)32-19)31-18-20(28)27(15-13-25-9-5-3-6-10-25)16-14-26-11-7-4-8-12-26/h19,21-23H,3-18H2,1-2H3/t19-,21?,22+,23-/m1/s1
InChIKeyFQFPHTMMBQRNTF-YQAIZRMESA-N
XLogP0.73
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 87153269?
The IUPAC name of CID 87153269 (CID 87153269) is not available.
What is the SMILES notation for CID 87153269?
The canonical SMILES for CID 87153269 is [B][C@@H]1O[C@H](COC)C(OC)[C@@H]1OCC(=O)N(CCN1CCCCC1)CCN1CCCCC1.
What is the InChIKey of CID 87153269?
The InChIKey is FQFPHTMMBQRNTF-YQAIZRMESA-N. The full InChI is InChI=1S/C23H42BN3O5/c1-29-17-19-21(30-2)22(23(24)32-19)31-18-20(28)27(15-13-25-9-5-3-6-10-25)16-14-26-11-7-4-8-12-26/h19,21-23H,3-18H2,1-2H3/t19-,21?,22+,23-/m1/s1.
What are the key properties of CID 87153269?
CID 87153269 has a molecular weight of 451.42 g/mol, XLogP of 0.73, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87153269 is sourced from PubChem (CID 87153269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).