3-iodobenzoate;3-iodobenzoic acid;pyridin-4-ylmethylazanium

C20H18I2N2O4 — CID 139194789

IUPAC3-iodobenzoate;3-iodobenzoic acid;pyridin-4-ylmethylazanium
SMILESO=C(O)c1cccc(I)c1.O=C([O-])c1cccc(I)c1.[NH3+]Cc1ccncc1
InChIInChI=1S/2C7H5IO2.C6H8N2/c2*8-6-3-1-2-5(4-6)7(9)10;7-5-6-1-3-8-4-2-6/h2*1-4H,(H,9,10);1-4H,5,7H2
InChIKeyOEBOSLFGBIPWHF-UHFFFAOYSA-N
MW604.18 g/mol
LogP2.47
Rot. Bonds3

About 3-iodobenzoate;3-iodobenzoic acid;pyridin-4-ylmethylazanium

3-iodobenzoate;3-iodobenzoic acid;pyridin-4-ylmethylazanium (PubChem CID 139194789) has the molecular formula C20H18I2N2O4 and a molecular weight of 604.18 g/mol. Its IUPAC name is 3-iodobenzoate;3-iodobenzoic acid;pyridin-4-ylmethylazanium.

Molecular Properties

Compound Name3-iodobenzoate;3-iodobenzoic acid;pyridin-4-ylmethylazanium
PubChem CID139194789
Molecular FormulaC20H18I2N2O4
Molecular Weight604.18 g/mol
Exact Mass603.94
IUPAC Name3-iodobenzoate;3-iodobenzoic acid;pyridin-4-ylmethylazanium
SMILESO=C(O)c1cccc(I)c1.O=C([O-])c1cccc(I)c1.[NH3+]Cc1ccncc1
InChIInChI=1S/2C7H5IO2.C6H8N2/c2*8-6-3-1-2-5(4-6)7(9)10;7-5-6-1-3-8-4-2-6/h2*1-4H,(H,9,10);1-4H,5,7H2
InChIKeyOEBOSLFGBIPWHF-UHFFFAOYSA-N
XLogP2.47
TPSA117.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.18
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodobenzoate;3-iodobenzoic acid;pyridin-4-ylmethylazanium?
The IUPAC name of 3-iodobenzoate;3-iodobenzoic acid;pyridin-4-ylmethylazanium (CID 139194789) is 3-iodobenzoate;3-iodobenzoic acid;pyridin-4-ylmethylazanium.
What is the SMILES notation for 3-iodobenzoate;3-iodobenzoic acid;pyridin-4-ylmethylazanium?
The canonical SMILES for 3-iodobenzoate;3-iodobenzoic acid;pyridin-4-ylmethylazanium is O=C(O)c1cccc(I)c1.O=C([O-])c1cccc(I)c1.[NH3+]Cc1ccncc1.
What is the InChIKey of 3-iodobenzoate;3-iodobenzoic acid;pyridin-4-ylmethylazanium?
The InChIKey is OEBOSLFGBIPWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5IO2.C6H8N2/c2*8-6-3-1-2-5(4-6)7(9)10;7-5-6-1-3-8-4-2-6/h2*1-4H,(H,9,10);1-4H,5,7H2.
What are the key properties of 3-iodobenzoate;3-iodobenzoic acid;pyridin-4-ylmethylazanium?
3-iodobenzoate;3-iodobenzoic acid;pyridin-4-ylmethylazanium has a molecular weight of 604.18 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodobenzoate;3-iodobenzoic acid;pyridin-4-ylmethylazanium is sourced from PubChem (CID 139194789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).