bis(benzyl(triethyl)azanium);phthalate

C34H48N2O4 — CID 21225163

IUPACbis(benzyl(triethyl)azanium);phthalate
SMILESCC[N+](CC)(CC)Cc1ccccc1.CC[N+](CC)(CC)Cc1ccccc1.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/2C13H22N.C8H6O4/c2*1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*7-11H,4-6,12H2,1-3H3;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2
InChIKeyFPCUBAAXFVMJON-UHFFFAOYSA-L
MW548.77 g/mol
LogP4.54
Rot. Bonds12

About bis(benzyl(triethyl)azanium);phthalate

bis(benzyl(triethyl)azanium);phthalate (PubChem CID 21225163) has the molecular formula C34H48N2O4 and a molecular weight of 548.77 g/mol. Its IUPAC name is bis(benzyl(triethyl)azanium);phthalate.

Molecular Properties

Compound Namebis(benzyl(triethyl)azanium);phthalate
PubChem CID21225163
Molecular FormulaC34H48N2O4
Molecular Weight548.77 g/mol
Exact Mass548.36
IUPAC Namebis(benzyl(triethyl)azanium);phthalate
SMILESCC[N+](CC)(CC)Cc1ccccc1.CC[N+](CC)(CC)Cc1ccccc1.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/2C13H22N.C8H6O4/c2*1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*7-11H,4-6,12H2,1-3H3;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2
InChIKeyFPCUBAAXFVMJON-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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Related Compounds

benzyl(triethyl)azanium;hydrogen carbonate
CID 29687
bis(benzyl(triethyl)azanium);terephthalate
CID 21225187
potassium;benzyl(triethyl)azanium;carbonic acid;hydride;hydrobromide
CID 174844713
tris(benzyl(triethyl)azanium);tribromide
CID 86596066
benzyl(trimethyl)azanium;2-carboxybenzoate
CID 160859631
azanium;benzyl(triethyl)azanium;hydrogen sulfate
CID 172746378
azane;benzyl(triethyl)azanium;hydrofluoride
CID 174537374
benzene-1,2,3-tricarboxylate;tris(tetraethylazanium)
CID 171478300
azane;benzyl(triethyl)azanium;bromide;dihydrobromide
CID 172701063
benzyl(triethyl)azanium;prop-2-enamide;bromide
CID 88664409
benzyl(triethyl)azanium;prop-2-enamide;chloride
CID 87304948
benzyl(triethyl)azanium;benzyl(trimethyl)azanium;dichloride
CID 141447337

Frequently Asked Questions

What is the IUPAC name of bis(benzyl(triethyl)azanium);phthalate?
The IUPAC name of bis(benzyl(triethyl)azanium);phthalate (CID 21225163) is bis(benzyl(triethyl)azanium);phthalate.
What is the SMILES notation for bis(benzyl(triethyl)azanium);phthalate?
The canonical SMILES for bis(benzyl(triethyl)azanium);phthalate is CC[N+](CC)(CC)Cc1ccccc1.CC[N+](CC)(CC)Cc1ccccc1.O=C([O-])c1ccccc1C(=O)[O-].
What is the InChIKey of bis(benzyl(triethyl)azanium);phthalate?
The InChIKey is FPCUBAAXFVMJON-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)5-3-1-2-4-6(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);phthalate?
bis(benzyl(triethyl)azanium);phthalate 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);phthalate is sourced from PubChem (CID 21225163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).