CID 89211800

C12H26BClN2O3P — CID 89211800

IUPAC—
SMILESCCCC[B]C1CN(C)CC(COP(=O)(Cl)N(C)C)O1
InChIInChI=1S/C12H26BClN2O3P/c1-5-6-7-13-12-9-16(4)8-11(19-12)10-18-20(14,17)15(2)3/h11-12H,5-10H2,1-4H3
InChIKeyNDLDXMDZPKRSDE-UHFFFAOYSA-N
MW323.59 g/mol
LogP2.49
Rot. Bonds8

About CID 89211800

CID 89211800 (PubChem CID 89211800) has the molecular formula C12H26BClN2O3P and a molecular weight of 323.59 g/mol.

Molecular Properties

Compound NameCID 89211800
PubChem CID89211800
Molecular FormulaC12H26BClN2O3P
Molecular Weight323.59 g/mol
Exact Mass323.15
IUPAC Name—
SMILESCCCC[B]C1CN(C)CC(COP(=O)(Cl)N(C)C)O1
InChIInChI=1S/C12H26BClN2O3P/c1-5-6-7-13-12-9-16(4)8-11(19-12)10-18-20(14,17)15(2)3/h11-12H,5-10H2,1-4H3
InChIKeyNDLDXMDZPKRSDE-UHFFFAOYSA-N
XLogP2.49
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.59
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 89211800?
The IUPAC name of CID 89211800 (CID 89211800) is not available.
What is the SMILES notation for CID 89211800?
The canonical SMILES for CID 89211800 is CCCC[B]C1CN(C)CC(COP(=O)(Cl)N(C)C)O1.
What is the InChIKey of CID 89211800?
The InChIKey is NDLDXMDZPKRSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26BClN2O3P/c1-5-6-7-13-12-9-16(4)8-11(19-12)10-18-20(14,17)15(2)3/h11-12H,5-10H2,1-4H3.
What are the key properties of CID 89211800?
CID 89211800 has a molecular weight of 323.59 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89211800 is sourced from PubChem (CID 89211800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).