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

C36H44N4O2+2 — CID 158843380

IUPAC3-oxo-4-[[1-[3-(trimethylazaniumyl)propyl]quinolin-1-ium-2-yl]methylidene]-2-[[1-[3-(trimethylazaniumyl)propyl]quinolin-2-ylidene]methyl]cyclobuten-1-olate
SMILESC[N+](C)(C)CCCN1C(=CC2=C([O-])C(=Cc3ccc4ccccc4[n+]3CCC[N+](C)(C)C)C2=O)C=Cc2ccccc21
InChIInChI=1S/C36H44N4O2/c1-39(2,3)23-11-21-37-29(19-17-27-13-7-9-15-33(27)37)25-31-35(41)32(36(31)42)26-30-20-18-28-14-8-10-16-34(28)38(30)22-12-24-40(4,5)6/h7-10,13-20,25-26H,11-12,21-24H2,1-6H3/q+2
InChIKeyIYNKBOQSVCSAJQ-UHFFFAOYSA-N
MW564.77 g/mol
LogP4.32
Rot. Bonds10

About 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

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 (PubChem CID 158843380) has the molecular formula C36H44N4O2+2 and a molecular weight of 564.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-oxo-4-[[1-[3-(trimethylazaniumyl)propyl]quinolin-1-ium-2-yl]methylidene]-2-[[1-[3-(trimethylazaniumyl)propyl]quinolin-2-ylidene]methyl]cyclobuten-1-olate
PubChem CID158843380
Molecular FormulaC36H44N4O2+2
Molecular Weight564.77 g/mol
Exact Mass564.35
IUPAC Name3-oxo-4-[[1-[3-(trimethylazaniumyl)propyl]quinolin-1-ium-2-yl]methylidene]-2-[[1-[3-(trimethylazaniumyl)propyl]quinolin-2-ylidene]methyl]cyclobuten-1-olate
SMILESC[N+](C)(C)CCCN1C(=CC2=C([O-])C(=Cc3ccc4ccccc4[n+]3CCC[N+](C)(C)C)C2=O)C=Cc2ccccc21
InChIInChI=1S/C36H44N4O2/c1-39(2,3)23-11-21-37-29(19-17-27-13-7-9-15-33(27)37)25-31-35(41)32(36(31)42)26-30-20-18-28-14-8-10-16-34(28)38(30)22-12-24-40(4,5)6/h7-10,13-20,25-26H,11-12,21-24H2,1-6H3/q+2
InChIKeyIYNKBOQSVCSAJQ-UHFFFAOYSA-N
XLogP4.32
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.77
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 11339166
potassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate
CID 137145955
(2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride
CID 54604713
(2E)-1-butyl-2-[(2Z,4E)-5-(1-butylquinolin-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate
CID 44669734
sodium 4-[2-[2-[2-chloro-3-[2-[1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]quinolin-1-yl]butane-1-sulfonate
CID 53438011
4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid
CID 54014582
2-[4-(dimethylamino)-2-methoxyphenyl]-4-(4-dimethylazaniumylidene-2-methoxycyclohexa-2,5-dien-1-yl)-3-oxocyclobuten-1-olate;2-[4-(dimethylamino)phenyl]-4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(4Z)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 159893944
3,4-diethoxycyclobut-3-ene-1,2-dione;bis(3-ethoxy-4-[(E)-(1-ethylquinolin-2-ylidene)methyl]cyclobut-3-ene-1,2-dione);2-[[1-(2-ethoxy-2-oxoethyl)-3,3-dimethylindol-2-ylidene]methyl]-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;ethyl 2-(3,3-dimethyl-2-methylideneindol-1-yl)acetate;1-ethyl-2-methylquinolin-1-ium;methane;iodide;dihydrate
CID 157175284
1,1,1-trifluoro-N-methyl-N-[1-[2-(1-pentylquinolin-1-ium-2-yl)ethenyl]-3-[2-(1-pentylquinolin-2-ylidene)ethylidene]inden-2-yl]methanesulfonamide
CID 76810930
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
1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 6994242
3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate
CID 2422138

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[N+](C)(C)CCCN1C(=CC2=C([O-])C(=Cc3ccc4ccccc4[n+]3CCC[N+](C)(C)C)C2=O)C=Cc2ccccc21.
What is the InChIKey of 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?
The InChIKey is IYNKBOQSVCSAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O2/c1-39(2,3)23-11-21-37-29(19-17-27-13-7-9-15-33(27)37)25-31-35(41)32(36(31)42)26-30-20-18-28-14-8-10-16-34(28)38(30)22-12-24-40(4,5)6/h7-10,13-20,25-26H,11-12,21-24H2,1-6H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 564.77 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158843380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).