benzene-1,3-dicarboxylate;bis(tetra(propan-2-yl)azanium)

C32H60N2O4 — CID 70573902

IUPACbenzene-1,3-dicarboxylate;bis(tetra(propan-2-yl)azanium)
SMILESCC(C)[N+](C(C)C)(C(C)C)C(C)C.CC(C)[N+](C(C)C)(C(C)C)C(C)C.O=C([O-])c1cccc(C(=O)[O-])c1
InChIInChI=1S/2C12H28N.C8H6O4/c2*1-9(2)13(10(3)4,11(5)6)12(7)8;9-7(10)5-2-1-3-6(4-5)8(11)12/h2*9-12H,1-8H3;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2
InChIKeyJAIIJPUIVQWRJA-UHFFFAOYSA-L
MW536.84 g/mol
LogP5.29
Rot. Bonds10

About benzene-1,3-dicarboxylate;bis(tetra(propan-2-yl)azanium)

benzene-1,3-dicarboxylate;bis(tetra(propan-2-yl)azanium) (PubChem CID 70573902) has the molecular formula C32H60N2O4 and a molecular weight of 536.84 g/mol. Its IUPAC name is benzene-1,3-dicarboxylate;bis(tetra(propan-2-yl)azanium).

Molecular Properties

Compound Namebenzene-1,3-dicarboxylate;bis(tetra(propan-2-yl)azanium)
PubChem CID70573902
Molecular FormulaC32H60N2O4
Molecular Weight536.84 g/mol
Exact Mass536.46
IUPAC Namebenzene-1,3-dicarboxylate;bis(tetra(propan-2-yl)azanium)
SMILESCC(C)[N+](C(C)C)(C(C)C)C(C)C.CC(C)[N+](C(C)C)(C(C)C)C(C)C.O=C([O-])c1cccc(C(=O)[O-])c1
InChIInChI=1S/2C12H28N.C8H6O4/c2*1-9(2)13(10(3)4,11(5)6)12(7)8;9-7(10)5-2-1-3-6(4-5)8(11)12/h2*9-12H,1-8H3;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2
InChIKeyJAIIJPUIVQWRJA-UHFFFAOYSA-L
XLogP5.29
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.84
LogP ≤ 55.29
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(tetra(propan-2-yl)azanium)?
The IUPAC name of benzene-1,3-dicarboxylate;bis(tetra(propan-2-yl)azanium) (CID 70573902) is benzene-1,3-dicarboxylate;bis(tetra(propan-2-yl)azanium).
What is the SMILES notation for benzene-1,3-dicarboxylate;bis(tetra(propan-2-yl)azanium)?
The canonical SMILES for benzene-1,3-dicarboxylate;bis(tetra(propan-2-yl)azanium) is CC(C)[N+](C(C)C)(C(C)C)C(C)C.CC(C)[N+](C(C)C)(C(C)C)C(C)C.O=C([O-])c1cccc(C(=O)[O-])c1.
What is the InChIKey of benzene-1,3-dicarboxylate;bis(tetra(propan-2-yl)azanium)?
The InChIKey is JAIIJPUIVQWRJA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H28N.C8H6O4/c2*1-9(2)13(10(3)4,11(5)6)12(7)8;9-7(10)5-2-1-3-6(4-5)8(11)12/h2*9-12H,1-8H3;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2.
What are the key properties of benzene-1,3-dicarboxylate;bis(tetra(propan-2-yl)azanium)?
benzene-1,3-dicarboxylate;bis(tetra(propan-2-yl)azanium) has a molecular weight of 536.84 g/mol, XLogP of 5.29, 10 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(tetra(propan-2-yl)azanium) is sourced from PubChem (CID 70573902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).