4-chlorobenzoate;dibenzylazanium

C21H20ClNO2 — CID 139146772

IUPAC4-chlorobenzoate;dibenzylazanium
SMILESO=C([O-])c1ccc(Cl)cc1.c1ccc(C[NH2+]Cc2ccccc2)cc1
InChIInChI=1S/C14H15N.C7H5ClO2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;8-6-3-1-5(2-4-6)7(9)10/h1-10,15H,11-12H2;1-4H,(H,9,10)
InChIKeyZGIMNJGSQAGJPF-UHFFFAOYSA-N
MW353.85 g/mol
LogP2.65
Rot. Bonds5

About 4-chlorobenzoate;dibenzylazanium

4-chlorobenzoate;dibenzylazanium (PubChem CID 139146772) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is 4-chlorobenzoate;dibenzylazanium.

Molecular Properties

Compound Name4-chlorobenzoate;dibenzylazanium
PubChem CID139146772
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Name4-chlorobenzoate;dibenzylazanium
SMILESO=C([O-])c1ccc(Cl)cc1.c1ccc(C[NH2+]Cc2ccccc2)cc1
InChIInChI=1S/C14H15N.C7H5ClO2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;8-6-3-1-5(2-4-6)7(9)10/h1-10,15H,11-12H2;1-4H,(H,9,10)
InChIKeyZGIMNJGSQAGJPF-UHFFFAOYSA-N
XLogP2.65
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzoate;dibenzylazanium?
The IUPAC name of 4-chlorobenzoate;dibenzylazanium (CID 139146772) is 4-chlorobenzoate;dibenzylazanium.
What is the SMILES notation for 4-chlorobenzoate;dibenzylazanium?
The canonical SMILES for 4-chlorobenzoate;dibenzylazanium is O=C([O-])c1ccc(Cl)cc1.c1ccc(C[NH2+]Cc2ccccc2)cc1.
What is the InChIKey of 4-chlorobenzoate;dibenzylazanium?
The InChIKey is ZGIMNJGSQAGJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N.C7H5ClO2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;8-6-3-1-5(2-4-6)7(9)10/h1-10,15H,11-12H2;1-4H,(H,9,10).
What are the key properties of 4-chlorobenzoate;dibenzylazanium?
4-chlorobenzoate;dibenzylazanium has a molecular weight of 353.85 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzoate;dibenzylazanium is sourced from PubChem (CID 139146772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).