benzene-1,3-dicarboxylate;bis(tributyl(phenyl)azanium)

C44H68N2O4 — CID 141320241

IUPACbenzene-1,3-dicarboxylate;bis(tributyl(phenyl)azanium)
SMILESCCCC[N+](CCCC)(CCCC)c1ccccc1.CCCC[N+](CCCC)(CCCC)c1ccccc1.O=C([O-])c1cccc(C(=O)[O-])c1
InChIInChI=1S/2C18H32N.C8H6O4/c2*1-4-7-15-19(16-8-5-2,17-9-6-3)18-13-11-10-12-14-18;9-7(10)5-2-1-3-6(4-5)8(11)12/h2*10-14H,4-9,15-17H2,1-3H3;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2
InChIKeyNRLZAPSICOWPSW-UHFFFAOYSA-L
MW689.04 g/mol
LogP9.20
Rot. Bonds22

About benzene-1,3-dicarboxylate;bis(tributyl(phenyl)azanium)

benzene-1,3-dicarboxylate;bis(tributyl(phenyl)azanium) (PubChem CID 141320241) has the molecular formula C44H68N2O4 and a molecular weight of 689.04 g/mol. Its IUPAC name is benzene-1,3-dicarboxylate;bis(tributyl(phenyl)azanium).

Molecular Properties

Compound Namebenzene-1,3-dicarboxylate;bis(tributyl(phenyl)azanium)
PubChem CID141320241
Molecular FormulaC44H68N2O4
Molecular Weight689.04 g/mol
Exact Mass688.52
IUPAC Namebenzene-1,3-dicarboxylate;bis(tributyl(phenyl)azanium)
SMILESCCCC[N+](CCCC)(CCCC)c1ccccc1.CCCC[N+](CCCC)(CCCC)c1ccccc1.O=C([O-])c1cccc(C(=O)[O-])c1
InChIInChI=1S/2C18H32N.C8H6O4/c2*1-4-7-15-19(16-8-5-2,17-9-6-3)18-13-11-10-12-14-18;9-7(10)5-2-1-3-6(4-5)8(11)12/h2*10-14H,4-9,15-17H2,1-3H3;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2
InChIKeyNRLZAPSICOWPSW-UHFFFAOYSA-L
XLogP9.20
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.04
LogP ≤ 59.20
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 benzene-1,3-dicarboxylate;bis(tributyl(phenyl)azanium)?
The IUPAC name of benzene-1,3-dicarboxylate;bis(tributyl(phenyl)azanium) (CID 141320241) is benzene-1,3-dicarboxylate;bis(tributyl(phenyl)azanium).
What is the SMILES notation for benzene-1,3-dicarboxylate;bis(tributyl(phenyl)azanium)?
The canonical SMILES for benzene-1,3-dicarboxylate;bis(tributyl(phenyl)azanium) is CCCC[N+](CCCC)(CCCC)c1ccccc1.CCCC[N+](CCCC)(CCCC)c1ccccc1.O=C([O-])c1cccc(C(=O)[O-])c1.
What is the InChIKey of benzene-1,3-dicarboxylate;bis(tributyl(phenyl)azanium)?
The InChIKey is NRLZAPSICOWPSW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H32N.C8H6O4/c2*1-4-7-15-19(16-8-5-2,17-9-6-3)18-13-11-10-12-14-18;9-7(10)5-2-1-3-6(4-5)8(11)12/h2*10-14H,4-9,15-17H2,1-3H3;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2.
What are the key properties of benzene-1,3-dicarboxylate;bis(tributyl(phenyl)azanium)?
benzene-1,3-dicarboxylate;bis(tributyl(phenyl)azanium) has a molecular weight of 689.04 g/mol, XLogP of 9.20, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylate;bis(tributyl(phenyl)azanium) is sourced from PubChem (CID 141320241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).