disodium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;hydrate

C23H16Na2O7 — CID 54678147

IUPACdisodium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;hydrate
SMILESO.O=C(O)c1cc2ccccc2c(Cc2c([O-])c(C(=O)O)cc3ccccc23)c1[O-].[Na+].[Na+]
InChIInChI=1S/C23H16O6.2Na.H2O/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);;;1H2/q;2*+1;/p-2
InChIKeyDNQSGXVJKQBSMT-UHFFFAOYSA-L
MW450.35 g/mol
LogP-3.69
Rot. Bonds4

About disodium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;hydrate

disodium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;hydrate (PubChem CID 54678147) has the molecular formula C23H16Na2O7 and a molecular weight of 450.35 g/mol. Its IUPAC name is disodium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;hydrate.

Molecular Properties

Compound Namedisodium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;hydrate
PubChem CID54678147
Molecular FormulaC23H16Na2O7
Molecular Weight450.35 g/mol
Exact Mass450.07
IUPAC Namedisodium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;hydrate
SMILESO.O=C(O)c1cc2ccccc2c(Cc2c([O-])c(C(=O)O)cc3ccccc23)c1[O-].[Na+].[Na+]
InChIInChI=1S/C23H16O6.2Na.H2O/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);;;1H2/q;2*+1;/p-2
InChIKeyDNQSGXVJKQBSMT-UHFFFAOYSA-L
XLogP-3.69
TPSA152.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 5-3.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of disodium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;hydrate?
The IUPAC name of disodium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;hydrate (CID 54678147) is disodium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;hydrate.
What is the SMILES notation for disodium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;hydrate?
The canonical SMILES for disodium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;hydrate is O.O=C(O)c1cc2ccccc2c(Cc2c([O-])c(C(=O)O)cc3ccccc23)c1[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;hydrate?
The InChIKey is DNQSGXVJKQBSMT-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H16O6.2Na.H2O/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);;;1H2/q;2*+1;/p-2.
What are the key properties of disodium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;hydrate?
disodium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;hydrate has a molecular weight of 450.35 g/mol, XLogP of -3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;hydrate is sourced from PubChem (CID 54678147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).