phthalate;bis(tetrabutylazanium)

C40H76N2O4 — CID 12049480

IUPACphthalate;bis(tetrabutylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/2C16H36N.C8H6O4/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*5-16H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2
InChIKeyNGJPFUZHXVGJDW-UHFFFAOYSA-L
MW649.06 g/mol
LogP8.42
Rot. Bonds26

About phthalate;bis(tetrabutylazanium)

phthalate;bis(tetrabutylazanium) (PubChem CID 12049480) has the molecular formula C40H76N2O4 and a molecular weight of 649.06 g/mol. Its IUPAC name is phthalate;bis(tetrabutylazanium).

Molecular Properties

Compound Namephthalate;bis(tetrabutylazanium)
PubChem CID12049480
Molecular FormulaC40H76N2O4
Molecular Weight649.06 g/mol
Exact Mass648.58
IUPAC Namephthalate;bis(tetrabutylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/2C16H36N.C8H6O4/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*5-16H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2
InChIKeyNGJPFUZHXVGJDW-UHFFFAOYSA-L
XLogP8.42
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.06
LogP ≤ 58.42
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 phthalate;bis(tetrabutylazanium)?
The IUPAC name of phthalate;bis(tetrabutylazanium) (CID 12049480) is phthalate;bis(tetrabutylazanium).
What is the SMILES notation for phthalate;bis(tetrabutylazanium)?
The canonical SMILES for phthalate;bis(tetrabutylazanium) is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccccc1C(=O)[O-].
What is the InChIKey of phthalate;bis(tetrabutylazanium)?
The InChIKey is NGJPFUZHXVGJDW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H36N.C8H6O4/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*5-16H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2.
What are the key properties of phthalate;bis(tetrabutylazanium)?
phthalate;bis(tetrabutylazanium) has a molecular weight of 649.06 g/mol, XLogP of 8.42, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phthalate;bis(tetrabutylazanium) is sourced from PubChem (CID 12049480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).