2-[2-[(Z)-[3-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-(triethoxysilylmethyl)acetamide

C41H50N3O6Si+ — CID 90444298

IUPAC2-[2-[(Z)-[3-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-(triethoxysilylmethyl)acetamide
SMILESCCO[Si](CNC(=O)C[N+]1=C(/C=C2\C(=O)C(/C=C3\N(CC)c4ccccc4C3(C)C)=C2O)C(C)(C)c2c1ccc1ccccc21)(OCC)OCC
InChIInChI=1S/C41H49N3O6Si/c1-9-43-32-20-16-15-19-31(32)40(5,6)34(43)23-29-38(46)30(39(29)47)24-35-41(7,8)37-28-18-14-13-17-27(28)21-22-33(37)44(35)25-36(45)42-26-51(48-10-2,49-11-3)50-12-4/h13-24H,9-12,25-26H2,1-8H3,(H-,42,45,46,47)/p+1
InChIKeyZXUDVQGSNAFKHX-UHFFFAOYSA-O
MW708.95 g/mol
LogP6.94
Rot. Bonds13

About 2-[2-[(Z)-[3-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-(triethoxysilylmethyl)acetamide

2-[2-[(Z)-[3-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-(triethoxysilylmethyl)acetamide (PubChem CID 90444298) has the molecular formula C41H50N3O6Si+ and a molecular weight of 708.95 g/mol. Its IUPAC name is 2-[2-[(Z)-[3-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-(triethoxysilylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-[(Z)-[3-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-(triethoxysilylmethyl)acetamide
PubChem CID90444298
Molecular FormulaC41H50N3O6Si+
Molecular Weight708.95 g/mol
Exact Mass708.35
IUPAC Name2-[2-[(Z)-[3-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-(triethoxysilylmethyl)acetamide
SMILESCCO[Si](CNC(=O)C[N+]1=C(/C=C2\C(=O)C(/C=C3\N(CC)c4ccccc4C3(C)C)=C2O)C(C)(C)c2c1ccc1ccccc21)(OCC)OCC
InChIInChI=1S/C41H49N3O6Si/c1-9-43-32-20-16-15-19-31(32)40(5,6)34(43)23-29-38(46)30(39(29)47)24-35-41(7,8)37-28-18-14-13-17-27(28)21-22-33(37)44(35)25-36(45)42-26-51(48-10-2,49-11-3)50-12-4/h13-24H,9-12,25-26H2,1-8H3,(H-,42,45,46,47)/p+1
InChIKeyZXUDVQGSNAFKHX-UHFFFAOYSA-O
XLogP6.94
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.95
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(Z)-[3-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-(triethoxysilylmethyl)acetamide with MolForge

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Related Compounds

2-[(2E)-2-[[(3Z)-3-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]butanoic acid
CID 87444930
2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 76666854
(4E)-3-hydroxy-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 46835018
(4E)-4-[(3,3-dimethyl-1-prop-2-ynylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-prop-2-ynylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 53252304
(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
N,N-diethyl-2-[(2E)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetamide
CID 177411732
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
2-[(1-ethyl-3,3,5-trimethylindol-2-ylidene)methyl]-3-hydroxy-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one
CID 173281077
(4Z)-4-[(1-hex-5-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hex-5-ynyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 58325770
4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione
CID 54322839
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
3-[(2E)-2-[[(3Z)-3-[[1-(2-carboxyethyl)-3,3-dimethylbenzo[g]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylbenzo[g]indol-1-yl]propanoic acid
CID 139261578

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[3-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-(triethoxysilylmethyl)acetamide?
The IUPAC name of 2-[2-[(Z)-[3-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-(triethoxysilylmethyl)acetamide (CID 90444298) is 2-[2-[(Z)-[3-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-(triethoxysilylmethyl)acetamide.
What is the SMILES notation for 2-[2-[(Z)-[3-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-(triethoxysilylmethyl)acetamide?
The canonical SMILES for 2-[2-[(Z)-[3-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-(triethoxysilylmethyl)acetamide is CCO[Si](CNC(=O)C[N+]1=C(/C=C2\C(=O)C(/C=C3\N(CC)c4ccccc4C3(C)C)=C2O)C(C)(C)c2c1ccc1ccccc21)(OCC)OCC.
What is the InChIKey of 2-[2-[(Z)-[3-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-(triethoxysilylmethyl)acetamide?
The InChIKey is ZXUDVQGSNAFKHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H49N3O6Si/c1-9-43-32-20-16-15-19-31(32)40(5,6)34(43)23-29-38(46)30(39(29)47)24-35-41(7,8)37-28-18-14-13-17-27(28)21-22-33(37)44(35)25-36(45)42-26-51(48-10-2,49-11-3)50-12-4/h13-24H,9-12,25-26H2,1-8H3,(H-,42,45,46,47)/p+1.
What are the key properties of 2-[2-[(Z)-[3-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-(triethoxysilylmethyl)acetamide?
2-[2-[(Z)-[3-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-(triethoxysilylmethyl)acetamide has a molecular weight of 708.95 g/mol, XLogP of 6.94, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[3-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-(triethoxysilylmethyl)acetamide is sourced from PubChem (CID 90444298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).