disodium;bis(2-quinolin-2-ylquinoline-3-carboxylate);hydrate

C38H24N4Na2O5 — CID 177254777

IUPACdisodium;bis(2-quinolin-2-ylquinoline-3-carboxylate);hydrate
SMILESO.O=C([O-])c1cc2ccccc2nc1-c1ccc2ccccc2n1.O=C([O-])c1cc2ccccc2nc1-c1ccc2ccccc2n1.[Na+].[Na+]
InChIInChI=1S/2C19H12N2O2.2Na.H2O/c2*22-19(23)14-11-13-6-2-4-8-16(13)21-18(14)17-10-9-12-5-1-3-7-15(12)20-17;;;/h2*1-11H,(H,22,23);;;1H2/q;;2*+1;/p-2
InChIKeyRTXOCQJBVQMKEA-UHFFFAOYSA-L
MW662.61 g/mol
LogP-1.19
Rot. Bonds4

About disodium;bis(2-quinolin-2-ylquinoline-3-carboxylate);hydrate

disodium;bis(2-quinolin-2-ylquinoline-3-carboxylate);hydrate (PubChem CID 177254777) has the molecular formula C38H24N4Na2O5 and a molecular weight of 662.61 g/mol. Its IUPAC name is disodium;bis(2-quinolin-2-ylquinoline-3-carboxylate);hydrate.

Molecular Properties

Compound Namedisodium;bis(2-quinolin-2-ylquinoline-3-carboxylate);hydrate
PubChem CID177254777
Molecular FormulaC38H24N4Na2O5
Molecular Weight662.61 g/mol
Exact Mass662.15
IUPAC Namedisodium;bis(2-quinolin-2-ylquinoline-3-carboxylate);hydrate
SMILESO.O=C([O-])c1cc2ccccc2nc1-c1ccc2ccccc2n1.O=C([O-])c1cc2ccccc2nc1-c1ccc2ccccc2n1.[Na+].[Na+]
InChIInChI=1S/2C19H12N2O2.2Na.H2O/c2*22-19(23)14-11-13-6-2-4-8-16(13)21-18(14)17-10-9-12-5-1-3-7-15(12)20-17;;;/h2*1-11H,(H,22,23);;;1H2/q;;2*+1;/p-2
InChIKeyRTXOCQJBVQMKEA-UHFFFAOYSA-L
XLogP-1.19
TPSA163.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.61
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of disodium;bis(2-quinolin-2-ylquinoline-3-carboxylate);hydrate?
The IUPAC name of disodium;bis(2-quinolin-2-ylquinoline-3-carboxylate);hydrate (CID 177254777) is disodium;bis(2-quinolin-2-ylquinoline-3-carboxylate);hydrate.
What is the SMILES notation for disodium;bis(2-quinolin-2-ylquinoline-3-carboxylate);hydrate?
The canonical SMILES for disodium;bis(2-quinolin-2-ylquinoline-3-carboxylate);hydrate is O.O=C([O-])c1cc2ccccc2nc1-c1ccc2ccccc2n1.O=C([O-])c1cc2ccccc2nc1-c1ccc2ccccc2n1.[Na+].[Na+].
What is the InChIKey of disodium;bis(2-quinolin-2-ylquinoline-3-carboxylate);hydrate?
The InChIKey is RTXOCQJBVQMKEA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H12N2O2.2Na.H2O/c2*22-19(23)14-11-13-6-2-4-8-16(13)21-18(14)17-10-9-12-5-1-3-7-15(12)20-17;;;/h2*1-11H,(H,22,23);;;1H2/q;;2*+1;/p-2.
What are the key properties of disodium;bis(2-quinolin-2-ylquinoline-3-carboxylate);hydrate?
disodium;bis(2-quinolin-2-ylquinoline-3-carboxylate);hydrate has a molecular weight of 662.61 g/mol, XLogP of -1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis(2-quinolin-2-ylquinoline-3-carboxylate);hydrate is sourced from PubChem (CID 177254777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).