CID 123518368

C12H24B2N3O5P — CID 123518368

IUPAC—
SMILES[B]C1CNCC(COP(=O)(N(C)C)N2CC([B])OC(CO)C2)O1
InChIInChI=1S/C12H24B2N3O5P/c1-16(2)23(19,17-5-10(7-18)22-12(14)6-17)20-8-9-3-15-4-11(13)21-9/h9-12,15,18H,3-8H2,1-2H3
InChIKeyZOKSDAXYCGMJBV-UHFFFAOYSA-N
MW342.94 g/mol
LogP-1.66
Rot. Bonds6

About CID 123518368

CID 123518368 (PubChem CID 123518368) has the molecular formula C12H24B2N3O5P and a molecular weight of 342.94 g/mol.

Molecular Properties

Compound NameCID 123518368
PubChem CID123518368
Molecular FormulaC12H24B2N3O5P
Molecular Weight342.94 g/mol
Exact Mass343.16
IUPAC Name—
SMILES[B]C1CNCC(COP(=O)(N(C)C)N2CC([B])OC(CO)C2)O1
InChIInChI=1S/C12H24B2N3O5P/c1-16(2)23(19,17-5-10(7-18)22-12(14)6-17)20-8-9-3-15-4-11(13)21-9/h9-12,15,18H,3-8H2,1-2H3
InChIKeyZOKSDAXYCGMJBV-UHFFFAOYSA-N
XLogP-1.66
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.94
LogP ≤ 5-1.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123518368?
The IUPAC name of CID 123518368 (CID 123518368) is not available.
What is the SMILES notation for CID 123518368?
The canonical SMILES for CID 123518368 is [B]C1CNCC(COP(=O)(N(C)C)N2CC([B])OC(CO)C2)O1.
What is the InChIKey of CID 123518368?
The InChIKey is ZOKSDAXYCGMJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24B2N3O5P/c1-16(2)23(19,17-5-10(7-18)22-12(14)6-17)20-8-9-3-15-4-11(13)21-9/h9-12,15,18H,3-8H2,1-2H3.
What are the key properties of CID 123518368?
CID 123518368 has a molecular weight of 342.94 g/mol, XLogP of -1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123518368 is sourced from PubChem (CID 123518368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).