bis(benzyl(triethyl)azanium);terephthalate

C34H48N2O4 — CID 21225187

IUPACbis(benzyl(triethyl)azanium);terephthalate
SMILESCC[N+](CC)(CC)Cc1ccccc1.CC[N+](CC)(CC)Cc1ccccc1.O=C([O-])c1ccc(C(=O)[O-])cc1
InChIInChI=1S/2C13H22N.C8H6O4/c2*1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*7-11H,4-6,12H2,1-3H3;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2
InChIKeyXNIDLLHHXDLVNW-UHFFFAOYSA-L
MW548.77 g/mol
LogP4.54
Rot. Bonds12

About bis(benzyl(triethyl)azanium);terephthalate

bis(benzyl(triethyl)azanium);terephthalate (PubChem CID 21225187) has the molecular formula C34H48N2O4 and a molecular weight of 548.77 g/mol. Its IUPAC name is bis(benzyl(triethyl)azanium);terephthalate.

Molecular Properties

Compound Namebis(benzyl(triethyl)azanium);terephthalate
PubChem CID21225187
Molecular FormulaC34H48N2O4
Molecular Weight548.77 g/mol
Exact Mass548.36
IUPAC Namebis(benzyl(triethyl)azanium);terephthalate
SMILESCC[N+](CC)(CC)Cc1ccccc1.CC[N+](CC)(CC)Cc1ccccc1.O=C([O-])c1ccc(C(=O)[O-])cc1
InChIInChI=1S/2C13H22N.C8H6O4/c2*1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*7-11H,4-6,12H2,1-3H3;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2
InChIKeyXNIDLLHHXDLVNW-UHFFFAOYSA-L
XLogP4.54
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.77
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(benzyl(triethyl)azanium);terephthalate?
The IUPAC name of bis(benzyl(triethyl)azanium);terephthalate (CID 21225187) is bis(benzyl(triethyl)azanium);terephthalate.
What is the SMILES notation for bis(benzyl(triethyl)azanium);terephthalate?
The canonical SMILES for bis(benzyl(triethyl)azanium);terephthalate is CC[N+](CC)(CC)Cc1ccccc1.CC[N+](CC)(CC)Cc1ccccc1.O=C([O-])c1ccc(C(=O)[O-])cc1.
What is the InChIKey of bis(benzyl(triethyl)azanium);terephthalate?
The InChIKey is XNIDLLHHXDLVNW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H22N.C8H6O4/c2*1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*7-11H,4-6,12H2,1-3H3;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2.
What are the key properties of bis(benzyl(triethyl)azanium);terephthalate?
bis(benzyl(triethyl)azanium);terephthalate has a molecular weight of 548.77 g/mol, XLogP of 4.54, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl(triethyl)azanium);terephthalate is sourced from PubChem (CID 21225187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).