[(E)-1,2-dichloroethylideneamino] dipentyl phosphate

C12H24Cl2NO4P — CID 102533613

IUPAC[(E)-1,2-dichloroethylideneamino] dipentyl phosphate
SMILESCCCCCOP(=O)(OCCCCC)O/N=C(/Cl)CCl
InChIInChI=1S/C12H24Cl2NO4P/c1-3-5-7-9-17-20(16,18-10-8-6-4-2)19-15-12(14)11-13/h3-11H2,1-2H3/b15-12+
InChIKeyJCUHGWSDOUJNRW-NTCAYCPXSA-N
MW348.21 g/mol
LogP5.32
Rot. Bonds13

About [(E)-1,2-dichloroethylideneamino] dipentyl phosphate

[(E)-1,2-dichloroethylideneamino] dipentyl phosphate (PubChem CID 102533613) has the molecular formula C12H24Cl2NO4P and a molecular weight of 348.21 g/mol. Its IUPAC name is [(E)-1,2-dichloroethylideneamino] dipentyl phosphate.

Molecular Properties

Compound Name[(E)-1,2-dichloroethylideneamino] dipentyl phosphate
PubChem CID102533613
Molecular FormulaC12H24Cl2NO4P
Molecular Weight348.21 g/mol
Exact Mass347.08
IUPAC Name[(E)-1,2-dichloroethylideneamino] dipentyl phosphate
SMILESCCCCCOP(=O)(OCCCCC)O/N=C(/Cl)CCl
InChIInChI=1S/C12H24Cl2NO4P/c1-3-5-7-9-17-20(16,18-10-8-6-4-2)19-15-12(14)11-13/h3-11H2,1-2H3/b15-12+
InChIKeyJCUHGWSDOUJNRW-NTCAYCPXSA-N
XLogP5.32
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.21
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1,2-dichloroethylideneamino] dipentyl phosphate?
The IUPAC name of [(E)-1,2-dichloroethylideneamino] dipentyl phosphate (CID 102533613) is [(E)-1,2-dichloroethylideneamino] dipentyl phosphate.
What is the SMILES notation for [(E)-1,2-dichloroethylideneamino] dipentyl phosphate?
The canonical SMILES for [(E)-1,2-dichloroethylideneamino] dipentyl phosphate is CCCCCOP(=O)(OCCCCC)O/N=C(/Cl)CCl.
What is the InChIKey of [(E)-1,2-dichloroethylideneamino] dipentyl phosphate?
The InChIKey is JCUHGWSDOUJNRW-NTCAYCPXSA-N. The full InChI is InChI=1S/C12H24Cl2NO4P/c1-3-5-7-9-17-20(16,18-10-8-6-4-2)19-15-12(14)11-13/h3-11H2,1-2H3/b15-12+.
What are the key properties of [(E)-1,2-dichloroethylideneamino] dipentyl phosphate?
[(E)-1,2-dichloroethylideneamino] dipentyl phosphate has a molecular weight of 348.21 g/mol, XLogP of 5.32, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,2-dichloroethylideneamino] dipentyl phosphate is sourced from PubChem (CID 102533613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).