3-carboxybenzoate;tetra(propan-2-yl)azanium

C20H33NO4 — CID 70574340

IUPAC3-carboxybenzoate;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;/p-1
InChIKeyZVFHUQOVCLIFGN-UHFFFAOYSA-M
MW351.49 g/mol
LogP3.19
Rot. Bonds6

About 3-carboxybenzoate;tetra(propan-2-yl)azanium

3-carboxybenzoate;tetra(propan-2-yl)azanium (PubChem CID 70574340) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is 3-carboxybenzoate;tetra(propan-2-yl)azanium.

Molecular Properties

Compound Name3-carboxybenzoate;tetra(propan-2-yl)azanium
PubChem CID70574340
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name3-carboxybenzoate;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;/p-1
InChIKeyZVFHUQOVCLIFGN-UHFFFAOYSA-M
XLogP3.19
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Isophthalic Acid
CID 8496
Tetraethylammonium benzoate
CID 85637
Tetrabutylammonium Benzoate
CID 10981353
Ethanol, 2-(diethylamino)-, benzoate (1:1)
CID 176191
1,3-Benzenedicarboxylic acid, compd. with 2-methyl-1,5-pentanediamine (1:1)
CID 91997130
1-Hexanaminium, N,N,N-trihexyl-, benzoate (1:1)
CID 85419
5-Methylisophthalic acid
CID 68137
1,3-Benzenedicarboxylic acid, compd. with 1,6-hexanediamine (1:1)
CID 168412
Benzoic acid, compound with 2,2',2''-nitrilotriethanol (1:1)
CID 44147821
1,3-Benzenedicarboxylic acid, compd. with N-methylmethanamine (1:1)
CID 166160
Benzene-1,3-(~13~C_2_)dicarboxylic acid
CID 16213376
3-(2-(Dimethylamino)ethyl)benzoic acid
CID 79002408

Frequently Asked Questions

What is the IUPAC name of 3-carboxybenzoate;tetra(propan-2-yl)azanium?
The IUPAC name of 3-carboxybenzoate;tetra(propan-2-yl)azanium (CID 70574340) is 3-carboxybenzoate;tetra(propan-2-yl)azanium.
What is the SMILES notation for 3-carboxybenzoate;tetra(propan-2-yl)azanium?
The canonical SMILES for 3-carboxybenzoate;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 3-carboxybenzoate;tetra(propan-2-yl)azanium?
The InChIKey is ZVFHUQOVCLIFGN-UHFFFAOYSA-M. 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;/p-1.
What are the key properties of 3-carboxybenzoate;tetra(propan-2-yl)azanium?
3-carboxybenzoate;tetra(propan-2-yl)azanium has a molecular weight of 351.49 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxybenzoate;tetra(propan-2-yl)azanium is sourced from PubChem (CID 70574340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).