Agn-PC-0jkhes

HCID 24040

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Basic information

CAS: 49722-31-8
Standard SMILES: N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: WSMURVZCWHMKQP-UHFFFAOYSA-N
Molecular formula: C42H33N3O6
Average molar mass: 675.7 g/mol
Monoisotopic mass: 675.23693578

Names & identifiers

Preferred name: Agn-PC-0jkhes
IUPAC: 4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

Names & synonyms

AGN-PC-0JKHESSCHEMBL20639378DTXSID302747574,4'-Methylenebis(3-hydroxynaphthalene-2-carboxylic acid)--4,4'-[(4-iminocyclohexa-2,5-dien-1-ylidene)methylene]dianiline (1/1)

Database identifiers

CAS: 49722-31-8
PubChem CID: 24040
DTXSID: DTXSID30274757

Properties

Computed structural properties

Topological polar surface area: 191 Å²
Hydrogen bond donors: 7
Hydrogen bond acceptors: 9
Rotatable bonds: 6
Heavy atoms: 51
Formal charge: 0
Complexity: 1,030

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