benzene-1,3-dicarboxylic acid;tetra(propan-2-yl)azanium

C20H34NO4+ — CID 70574342

IUPACbenzene-1,3-dicarboxylic acid;tetra(propan-2-yl)azanium
SMILESCC(C)[N+](C(C)C)(C(C)C)C(C)C.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H28N.C8H6O4/c1-9(2)13(10(3)4,11(5)6)12(7)8;9-7(10)5-2-1-3-6(4-5)8(11)12/h9-12H,1-8H3;1-4H,(H,9,10)(H,11,12)/q+1;
InChIKeyZVFHUQOVCLIFGN-UHFFFAOYSA-N
MW352.50 g/mol
LogP4.52
Rot. Bonds6

About benzene-1,3-dicarboxylic acid;tetra(propan-2-yl)azanium

benzene-1,3-dicarboxylic acid;tetra(propan-2-yl)azanium (PubChem CID 70574342) has the molecular formula C20H34NO4+ and a molecular weight of 352.50 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;tetra(propan-2-yl)azanium.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;tetra(propan-2-yl)azanium
PubChem CID70574342
Molecular FormulaC20H34NO4+
Molecular Weight352.50 g/mol
Exact Mass352.25
IUPAC Namebenzene-1,3-dicarboxylic acid;tetra(propan-2-yl)azanium
SMILESCC(C)[N+](C(C)C)(C(C)C)C(C)C.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H28N.C8H6O4/c1-9(2)13(10(3)4,11(5)6)12(7)8;9-7(10)5-2-1-3-6(4-5)8(11)12/h9-12H,1-8H3;1-4H,(H,9,10)(H,11,12)/q+1;
InChIKeyZVFHUQOVCLIFGN-UHFFFAOYSA-N
XLogP4.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-dicarboxylic acid;tetra(propan-2-yl)azanium?
The IUPAC name of benzene-1,3-dicarboxylic acid;tetra(propan-2-yl)azanium (CID 70574342) is benzene-1,3-dicarboxylic acid;tetra(propan-2-yl)azanium.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;tetra(propan-2-yl)azanium?
The canonical SMILES for benzene-1,3-dicarboxylic acid;tetra(propan-2-yl)azanium is 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-dicarboxylic acid;tetra(propan-2-yl)azanium?
The InChIKey is ZVFHUQOVCLIFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N.C8H6O4/c1-9(2)13(10(3)4,11(5)6)12(7)8;9-7(10)5-2-1-3-6(4-5)8(11)12/h9-12H,1-8H3;1-4H,(H,9,10)(H,11,12)/q+1;.
What are the key properties of benzene-1,3-dicarboxylic acid;tetra(propan-2-yl)azanium?
benzene-1,3-dicarboxylic acid;tetra(propan-2-yl)azanium has a molecular weight of 352.50 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;tetra(propan-2-yl)azanium is sourced from PubChem (CID 70574342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).