bis(1H-imidazole);naphthalene-1,4,5,8-tetracarboxylic acid

C20H16N4O8 — CID 157436246

IUPACbis(1H-imidazole);naphthalene-1,4,5,8-tetracarboxylic acid
SMILESO=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12.c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/C14H8O8.2C3H4N2/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20;2*1-2-5-3-4-1/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22);2*1-3H,(H,4,5)
InChIKeyBRDFYHUZNVLWFI-UHFFFAOYSA-N
MW440.37 g/mol
LogP2.45
Rot. Bonds4

About bis(1H-imidazole);naphthalene-1,4,5,8-tetracarboxylic acid

bis(1H-imidazole);naphthalene-1,4,5,8-tetracarboxylic acid (PubChem CID 157436246) has the molecular formula C20H16N4O8 and a molecular weight of 440.37 g/mol. Its IUPAC name is bis(1H-imidazole);naphthalene-1,4,5,8-tetracarboxylic acid.

Molecular Properties

Compound Namebis(1H-imidazole);naphthalene-1,4,5,8-tetracarboxylic acid
PubChem CID157436246
Molecular FormulaC20H16N4O8
Molecular Weight440.37 g/mol
Exact Mass440.10
IUPAC Namebis(1H-imidazole);naphthalene-1,4,5,8-tetracarboxylic acid
SMILESO=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12.c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/C14H8O8.2C3H4N2/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20;2*1-2-5-3-4-1/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22);2*1-3H,(H,4,5)
InChIKeyBRDFYHUZNVLWFI-UHFFFAOYSA-N
XLogP2.45
TPSA206.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 52.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(1H-imidazole);naphthalene-1,4,5,8-tetracarboxylic acid?
The IUPAC name of bis(1H-imidazole);naphthalene-1,4,5,8-tetracarboxylic acid (CID 157436246) is bis(1H-imidazole);naphthalene-1,4,5,8-tetracarboxylic acid.
What is the SMILES notation for bis(1H-imidazole);naphthalene-1,4,5,8-tetracarboxylic acid?
The canonical SMILES for bis(1H-imidazole);naphthalene-1,4,5,8-tetracarboxylic acid is O=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12.c1c[nH]cn1.c1c[nH]cn1.
What is the InChIKey of bis(1H-imidazole);naphthalene-1,4,5,8-tetracarboxylic acid?
The InChIKey is BRDFYHUZNVLWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O8.2C3H4N2/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20;2*1-2-5-3-4-1/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22);2*1-3H,(H,4,5).
What are the key properties of bis(1H-imidazole);naphthalene-1,4,5,8-tetracarboxylic acid?
bis(1H-imidazole);naphthalene-1,4,5,8-tetracarboxylic acid has a molecular weight of 440.37 g/mol, XLogP of 2.45, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-imidazole);naphthalene-1,4,5,8-tetracarboxylic acid is sourced from PubChem (CID 157436246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).