N-benzylhydroxylamine;dioctyl hydrogen phosphate

C23H44NO5P — CID 159438550

IUPACN-benzylhydroxylamine;dioctyl hydrogen phosphate
SMILESCCCCCCCCOP(=O)(O)OCCCCCCCC.ONCc1ccccc1
InChIInChI=1S/C16H35O4P.C7H9NO/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;9-8-6-7-4-2-1-3-5-7/h3-16H2,1-2H3,(H,17,18);1-5,8-9H,6H2
InChIKeyLRWOAOVUMDTMRH-UHFFFAOYSA-N
MW445.58 g/mol
LogP7.01
Rot. Bonds18

About N-benzylhydroxylamine;dioctyl hydrogen phosphate

N-benzylhydroxylamine;dioctyl hydrogen phosphate (PubChem CID 159438550) has the molecular formula C23H44NO5P and a molecular weight of 445.58 g/mol. Its IUPAC name is N-benzylhydroxylamine;dioctyl hydrogen phosphate.

Molecular Properties

Compound NameN-benzylhydroxylamine;dioctyl hydrogen phosphate
PubChem CID159438550
Molecular FormulaC23H44NO5P
Molecular Weight445.58 g/mol
Exact Mass445.30
IUPAC NameN-benzylhydroxylamine;dioctyl hydrogen phosphate
SMILESCCCCCCCCOP(=O)(O)OCCCCCCCC.ONCc1ccccc1
InChIInChI=1S/C16H35O4P.C7H9NO/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;9-8-6-7-4-2-1-3-5-7/h3-16H2,1-2H3,(H,17,18);1-5,8-9H,6H2
InChIKeyLRWOAOVUMDTMRH-UHFFFAOYSA-N
XLogP7.01
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-benzylhydroxylamine;dioctyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzylhydroxylamine;dioctyl hydrogen phosphate?
The IUPAC name of N-benzylhydroxylamine;dioctyl hydrogen phosphate (CID 159438550) is N-benzylhydroxylamine;dioctyl hydrogen phosphate.
What is the SMILES notation for N-benzylhydroxylamine;dioctyl hydrogen phosphate?
The canonical SMILES for N-benzylhydroxylamine;dioctyl hydrogen phosphate is CCCCCCCCOP(=O)(O)OCCCCCCCC.ONCc1ccccc1.
What is the InChIKey of N-benzylhydroxylamine;dioctyl hydrogen phosphate?
The InChIKey is LRWOAOVUMDTMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O4P.C7H9NO/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;9-8-6-7-4-2-1-3-5-7/h3-16H2,1-2H3,(H,17,18);1-5,8-9H,6H2.
What are the key properties of N-benzylhydroxylamine;dioctyl hydrogen phosphate?
N-benzylhydroxylamine;dioctyl hydrogen phosphate has a molecular weight of 445.58 g/mol, XLogP of 7.01, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylhydroxylamine;dioctyl hydrogen phosphate is sourced from PubChem (CID 159438550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).