disodium bis(3-carboxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinolin-4-olate)

C30H28N2Na2O12 — CID 70611924

IUPACdisodium bis(3-carboxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinolin-4-olate)
SMILESC=CCn1c(=O)c(C(=O)O)c([O-])c2cc(OC)c(OC)cc21.C=CCn1c(=O)c(C(=O)O)c([O-])c2cc(OC)c(OC)cc21.[Na+].[Na+]
InChIInChI=1S/2C15H15NO6.2Na/c2*1-4-5-16-9-7-11(22-3)10(21-2)6-8(9)13(17)12(14(16)18)15(19)20;;/h2*4,6-7,17H,1,5H2,2-3H3,(H,19,20);;/q;;2*+1/p-2
InChIKeySGSSRKNOTRAQEH-UHFFFAOYSA-L
MW654.54 g/mol
LogP-4.04
Rot. Bonds10

About disodium bis(3-carboxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinolin-4-olate)

disodium bis(3-carboxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinolin-4-olate) (PubChem CID 70611924) has the molecular formula C30H28N2Na2O12 and a molecular weight of 654.54 g/mol. Its IUPAC name is disodium bis(3-carboxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinolin-4-olate).

Molecular Properties

Compound Namedisodium bis(3-carboxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinolin-4-olate)
PubChem CID70611924
Molecular FormulaC30H28N2Na2O12
Molecular Weight654.54 g/mol
Exact Mass654.14
IUPAC Namedisodium bis(3-carboxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinolin-4-olate)
SMILESC=CCn1c(=O)c(C(=O)O)c([O-])c2cc(OC)c(OC)cc21.C=CCn1c(=O)c(C(=O)O)c([O-])c2cc(OC)c(OC)cc21.[Na+].[Na+]
InChIInChI=1S/2C15H15NO6.2Na/c2*1-4-5-16-9-7-11(22-3)10(21-2)6-8(9)13(17)12(14(16)18)15(19)20;;/h2*4,6-7,17H,1,5H2,2-3H3,(H,19,20);;/q;;2*+1/p-2
InChIKeySGSSRKNOTRAQEH-UHFFFAOYSA-L
XLogP-4.04
TPSA201.64 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.54
LogP ≤ 5-4.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium bis(3-carboxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinolin-4-olate)?
The IUPAC name of disodium bis(3-carboxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinolin-4-olate) (CID 70611924) is disodium bis(3-carboxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinolin-4-olate).
What is the SMILES notation for disodium bis(3-carboxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinolin-4-olate)?
The canonical SMILES for disodium bis(3-carboxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinolin-4-olate) is C=CCn1c(=O)c(C(=O)O)c([O-])c2cc(OC)c(OC)cc21.C=CCn1c(=O)c(C(=O)O)c([O-])c2cc(OC)c(OC)cc21.[Na+].[Na+].
What is the InChIKey of disodium bis(3-carboxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinolin-4-olate)?
The InChIKey is SGSSRKNOTRAQEH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H15NO6.2Na/c2*1-4-5-16-9-7-11(22-3)10(21-2)6-8(9)13(17)12(14(16)18)15(19)20;;/h2*4,6-7,17H,1,5H2,2-3H3,(H,19,20);;/q;;2*+1/p-2.
What are the key properties of disodium bis(3-carboxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinolin-4-olate)?
disodium bis(3-carboxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinolin-4-olate) has a molecular weight of 654.54 g/mol, XLogP of -4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(3-carboxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinolin-4-olate) is sourced from PubChem (CID 70611924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).