bis(4-aminobenzoate);bis(pyridin-1-ium-4-amine);tetrahydrate

C24H34N6O8 — CID 139060701

IUPACbis(4-aminobenzoate);bis(pyridin-1-ium-4-amine);tetrahydrate
SMILESNc1cc[nH+]cc1.Nc1cc[nH+]cc1.Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.O.O.O.O
InChIInChI=1S/2C7H7NO2.2C5H6N2.4H2O/c2*8-6-3-1-5(2-4-6)7(9)10;2*6-5-1-3-7-4-2-5;;;;/h2*1-4H,8H2,(H,9,10);2*1-4H,(H2,6,7);4*1H2
InChIKeyIMFNQRLEOMJAPT-UHFFFAOYSA-N
MW534.57 g/mol
LogP-3.87
Rot. Bonds2

About bis(4-aminobenzoate);bis(pyridin-1-ium-4-amine);tetrahydrate

bis(4-aminobenzoate);bis(pyridin-1-ium-4-amine);tetrahydrate (PubChem CID 139060701) has the molecular formula C24H34N6O8 and a molecular weight of 534.57 g/mol. Its IUPAC name is bis(4-aminobenzoate);bis(pyridin-1-ium-4-amine);tetrahydrate.

Molecular Properties

Compound Namebis(4-aminobenzoate);bis(pyridin-1-ium-4-amine);tetrahydrate
PubChem CID139060701
Molecular FormulaC24H34N6O8
Molecular Weight534.57 g/mol
Exact Mass534.24
IUPAC Namebis(4-aminobenzoate);bis(pyridin-1-ium-4-amine);tetrahydrate
SMILESNc1cc[nH+]cc1.Nc1cc[nH+]cc1.Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.O.O.O.O
InChIInChI=1S/2C7H7NO2.2C5H6N2.4H2O/c2*8-6-3-1-5(2-4-6)7(9)10;2*6-5-1-3-7-4-2-5;;;;/h2*1-4H,8H2,(H,9,10);2*1-4H,(H2,6,7);4*1H2
InChIKeyIMFNQRLEOMJAPT-UHFFFAOYSA-N
XLogP-3.87
TPSA338.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 5-3.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-aminobenzoate);bis(pyridin-1-ium-4-amine);tetrahydrate?
The IUPAC name of bis(4-aminobenzoate);bis(pyridin-1-ium-4-amine);tetrahydrate (CID 139060701) is bis(4-aminobenzoate);bis(pyridin-1-ium-4-amine);tetrahydrate.
What is the SMILES notation for bis(4-aminobenzoate);bis(pyridin-1-ium-4-amine);tetrahydrate?
The canonical SMILES for bis(4-aminobenzoate);bis(pyridin-1-ium-4-amine);tetrahydrate is Nc1cc[nH+]cc1.Nc1cc[nH+]cc1.Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.O.O.O.O.
What is the InChIKey of bis(4-aminobenzoate);bis(pyridin-1-ium-4-amine);tetrahydrate?
The InChIKey is IMFNQRLEOMJAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7NO2.2C5H6N2.4H2O/c2*8-6-3-1-5(2-4-6)7(9)10;2*6-5-1-3-7-4-2-5;;;;/h2*1-4H,8H2,(H,9,10);2*1-4H,(H2,6,7);4*1H2.
What are the key properties of bis(4-aminobenzoate);bis(pyridin-1-ium-4-amine);tetrahydrate?
bis(4-aminobenzoate);bis(pyridin-1-ium-4-amine);tetrahydrate has a molecular weight of 534.57 g/mol, XLogP of -3.87, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-aminobenzoate);bis(pyridin-1-ium-4-amine);tetrahydrate is sourced from PubChem (CID 139060701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).