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

C103H115IN6O18 — CID 157175284

IUPAC3,4-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
SMILESC.C=C1N(CC(=O)OCC)c2ccccc2C1(C)C.CCOC(=O)CN1C(=CC2=C([O-])C(=Cc3ccc4ccccc4[n+]3CC)C2=O)C(C)(C)c2ccccc21.CCOc1c(/C=C2\C=Cc3ccccc3N2CC)c(=O)c1=O.CCOc1c(/C=C2\C=Cc3ccccc3N2CC)c(=O)c1=O.CCOc1c(OCC)c(=O)c1=O.CC[n+]1c(C)ccc2ccccc21.O.O.[I-]
InChIInChI=1S/C31H30N2O4.2C18H17NO3.C15H19NO2.C12H14N.C8H10O4.CH4.HI.2H2O/c1-5-32-21(16-15-20-11-7-9-13-25(20)32)17-22-29(35)23(30(22)36)18-27-31(3,4)24-12-8-10-14-26(24)33(27)19-28(34)37-6-2;2*1-3-19-13(10-9-12-7-5-6-8-15(12)19)11-14-16(20)17(21)18(14)22-4-2;1-5-18-14(17)10-16-11(2)15(3,4)12-8-6-7-9-13(12)16;1-3-13-10(2)8-9-11-6-4-5-7-12(11)13;1-3-11-7-5(9)6(10)8(7)12-4-2;;;;/h7-18H,5-6,19H2,1-4H3;2*5-11H,3-4H2,1-2H3;6-9H,2,5,10H2,1,3-4H3;4-9H,3H2,1-2H3;3-4H2,1-2H3;1H4;1H;2*1H2/q;;;;+1;;;;;/p-1/b;2*13-11+;;;;;;;
InChIKeyUMNSLSOLPSQPHE-LBLOOMRDSA-M
MW1851.98 g/mol
LogP10.51
Rot. Bonds22

About 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

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 (PubChem CID 157175284) has the molecular formula C103H115IN6O18 and a molecular weight of 1851.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4-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
PubChem CID157175284
Molecular FormulaC103H115IN6O18
Molecular Weight1851.98 g/mol
Exact Mass1850.73
IUPAC Name3,4-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
SMILESC.C=C1N(CC(=O)OCC)c2ccccc2C1(C)C.CCOC(=O)CN1C(=CC2=C([O-])C(=Cc3ccc4ccccc4[n+]3CC)C2=O)C(C)(C)c2ccccc21.CCOc1c(/C=C2\C=Cc3ccccc3N2CC)c(=O)c1=O.CCOc1c(/C=C2\C=Cc3ccccc3N2CC)c(=O)c1=O.CCOc1c(OCC)c(=O)c1=O.CC[n+]1c(C)ccc2ccccc21.O.O.[I-]
InChIInChI=1S/C31H30N2O4.2C18H17NO3.C15H19NO2.C12H14N.C8H10O4.CH4.HI.2H2O/c1-5-32-21(16-15-20-11-7-9-13-25(20)32)17-22-29(35)23(30(22)36)18-27-31(3,4)24-12-8-10-14-26(24)33(27)19-28(34)37-6-2;2*1-3-19-13(10-9-12-7-5-6-8-15(12)19)11-14-16(20)17(21)18(14)22-4-2;1-5-18-14(17)10-16-11(2)15(3,4)12-8-6-7-9-13(12)16;1-3-13-10(2)8-9-11-6-4-5-7-12(11)13;1-3-11-7-5(9)6(10)8(7)12-4-2;;;;/h7-18H,5-6,19H2,1-4H3;2*5-11H,3-4H2,1-2H3;6-9H,2,5,10H2,1,3-4H3;4-9H,3H2,1-2H3;3-4H2,1-2H3;1H4;1H;2*1H2/q;;;;+1;;;;;/p-1/b;2*13-11+;;;;;;;
InChIKeyUMNSLSOLPSQPHE-LBLOOMRDSA-M
XLogP10.51
TPSA315.79 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001851.98
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl 2-[2-[[(3Z)-3-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetate
CID 59449444
(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
(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate
CID 54603538
1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 6994242
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
(4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 14954117
3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 135022698
4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 59449465
1-ethyl-2-[2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]quinoline iodide
CID 53422446
(1E,5E)-6-(1-ethylquinolin-1-ium-2-yl)-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-1-hydroxyhexa-1,5-diene-3,4-dione
CID 173492811
carbanide;1-ethyl-2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-methylhex-2-enylidene]quinoline
CID 162118638

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C=C1N(CC(=O)OCC)c2ccccc2C1(C)C.CCOC(=O)CN1C(=CC2=C([O-])C(=Cc3ccc4ccccc4[n+]3CC)C2=O)C(C)(C)c2ccccc21.CCOc1c(/C=C2\C=Cc3ccccc3N2CC)c(=O)c1=O.CCOc1c(/C=C2\C=Cc3ccccc3N2CC)c(=O)c1=O.CCOc1c(OCC)c(=O)c1=O.CC[n+]1c(C)ccc2ccccc21.O.O.[I-].
What is the InChIKey of 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?
The InChIKey is UMNSLSOLPSQPHE-LBLOOMRDSA-M. The full InChI is InChI=1S/C31H30N2O4.2C18H17NO3.C15H19NO2.C12H14N.C8H10O4.CH4.HI.2H2O/c1-5-32-21(16-15-20-11-7-9-13-25(20)32)17-22-29(35)23(30(22)36)18-27-31(3,4)24-12-8-10-14-26(24)33(27)19-28(34)37-6-2;2*1-3-19-13(10-9-12-7-5-6-8-15(12)19)11-14-16(20)17(21)18(14)22-4-2;1-5-18-14(17)10-16-11(2)15(3,4)12-8-6-7-9-13(12)16;1-3-13-10(2)8-9-11-6-4-5-7-12(11)13;1-3-11-7-5(9)6(10)8(7)12-4-2;;;;/h7-18H,5-6,19H2,1-4H3;2*5-11H,3-4H2,1-2H3;6-9H,2,5,10H2,1,3-4H3;4-9H,3H2,1-2H3;3-4H2,1-2H3;1H4;1H;2*1H2/q;;;;+1;;;;;/p-1/b;2*13-11+;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1851.98 g/mol, XLogP of 10.51, 22 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157175284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).