1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

2.1.2 InChI

InChI=1S/C23H16O6.Na/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);/q;+1

2.1.3 InChI Key

HBDVCWCJDFMCPY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O.[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Nsc-49174

2. Nsc49174

3. 2-naphthoic Acid,4'-methylenebis[3-hydroxy-, Disodium Salt

4. 2-naphthalenecarboxylic Acid,4'-methylenebis[3-hydroxy-, Disodium Salt

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₁₆NaO₆+
Molecular Weight	411.4 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	411.08445751 g/mol
Monoisotopic Mass	411.08445751 g/mol
Topological Polar Surface Area	115 Å²
Heavy Atom Count	30
Formal Charge	1
Complexity	569
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Pamoic Acid Sodium

Pamoic Acid Sodium

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