4-[(4-carboxy-1-methylquinolin-1-ium-2-yl)methylidene]-2-[(4-carboxy-1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C28H20N2O6 — CID 59875861

IUPAC4-[(4-carboxy-1-methylquinolin-1-ium-2-yl)methylidene]-2-[(4-carboxy-1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCN1C(=CC2=C([O-])C(=Cc3cc(C(=O)O)c4ccccc4[n+]3C)C2=O)C=C(C(=O)O)c2ccccc21
InChIInChI=1S/C28H20N2O6/c1-29-15(11-19(27(33)34)17-7-3-5-9-23(17)29)13-21-25(31)22(26(21)32)14-16-12-20(28(35)36)18-8-4-6-10-24(18)30(16)2/h3-14H,1-2H3,(H2-,31,32,33,34,35,36)
InChIKeyCIDQAAWKIQFHKV-UHFFFAOYSA-N
MW480.48 g/mol
LogP2.44
Rot. Bonds4

About 4-[(4-carboxy-1-methylquinolin-1-ium-2-yl)methylidene]-2-[(4-carboxy-1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate

4-[(4-carboxy-1-methylquinolin-1-ium-2-yl)methylidene]-2-[(4-carboxy-1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 59875861) has the molecular formula C28H20N2O6 and a molecular weight of 480.48 g/mol. Its IUPAC name is 4-[(4-carboxy-1-methylquinolin-1-ium-2-yl)methylidene]-2-[(4-carboxy-1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name4-[(4-carboxy-1-methylquinolin-1-ium-2-yl)methylidene]-2-[(4-carboxy-1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID59875861
Molecular FormulaC28H20N2O6
Molecular Weight480.48 g/mol
Exact Mass480.13
IUPAC Name4-[(4-carboxy-1-methylquinolin-1-ium-2-yl)methylidene]-2-[(4-carboxy-1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCN1C(=CC2=C([O-])C(=Cc3cc(C(=O)O)c4ccccc4[n+]3C)C2=O)C=C(C(=O)O)c2ccccc21
InChIInChI=1S/C28H20N2O6/c1-29-15(11-19(27(33)34)17-7-3-5-9-23(17)29)13-21-25(31)22(26(21)32)14-16-12-20(28(35)36)18-8-4-6-10-24(18)30(16)2/h3-14H,1-2H3,(H2-,31,32,33,34,35,36)
InChIKeyCIDQAAWKIQFHKV-UHFFFAOYSA-N
XLogP2.44
TPSA121.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1-methylquinolin-1-ium-4-yl)methylidene]-2-[(1-methylquinolin-4-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 59171305
2-methoxy-1-methylquinolin-1-ium-4-carboxylic acid iodide
CID 44889904
(4Z)-4-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 177456264
(4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 11339166
3-oxo-4-[[1-[3-(trimethylazaniumyl)propyl]quinolin-1-ium-2-yl]methylidene]-2-[[1-[3-(trimethylazaniumyl)propyl]quinolin-2-ylidene]methyl]cyclobuten-1-olate
CID 158843380
methyl (2E)-2-(1-methyl-2-oxoindol-3-ylidene)acetate
CID 11367934
2-(1-methyl-2-oxoindol-3-ylidene)acetyl chloride
CID 164576931
(4Z)-4-[[3-[3-(4-acetyl-3-carboxybenzoyl)oxypropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]-2-[(E)-[3-(3-methoxypropyl)-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 140867908
2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate;4-[(1-methylquinolin-1-ium-2-yl)methylidene]-2-[(1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 91463744
(3E)-5-fluoro-1-methyl-3-phenacylideneindol-2-one
CID 71551129
(4E)-4-[(3,3-dibutyl-5-carboxy-1-ethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 177409542
(4Z)-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 11235829

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxy-1-methylquinolin-1-ium-2-yl)methylidene]-2-[(4-carboxy-1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of 4-[(4-carboxy-1-methylquinolin-1-ium-2-yl)methylidene]-2-[(4-carboxy-1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 59875861) is 4-[(4-carboxy-1-methylquinolin-1-ium-2-yl)methylidene]-2-[(4-carboxy-1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 4-[(4-carboxy-1-methylquinolin-1-ium-2-yl)methylidene]-2-[(4-carboxy-1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for 4-[(4-carboxy-1-methylquinolin-1-ium-2-yl)methylidene]-2-[(4-carboxy-1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CN1C(=CC2=C([O-])C(=Cc3cc(C(=O)O)c4ccccc4[n+]3C)C2=O)C=C(C(=O)O)c2ccccc21.
What is the InChIKey of 4-[(4-carboxy-1-methylquinolin-1-ium-2-yl)methylidene]-2-[(4-carboxy-1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is CIDQAAWKIQFHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O6/c1-29-15(11-19(27(33)34)17-7-3-5-9-23(17)29)13-21-25(31)22(26(21)32)14-16-12-20(28(35)36)18-8-4-6-10-24(18)30(16)2/h3-14H,1-2H3,(H2-,31,32,33,34,35,36).
What are the key properties of 4-[(4-carboxy-1-methylquinolin-1-ium-2-yl)methylidene]-2-[(4-carboxy-1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
4-[(4-carboxy-1-methylquinolin-1-ium-2-yl)methylidene]-2-[(4-carboxy-1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 480.48 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxy-1-methylquinolin-1-ium-2-yl)methylidene]-2-[(4-carboxy-1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 59875861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).