4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[[3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one

C39H44N2O4+2 — CID 162049389

IUPAC4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[[3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one
SMILESCCCC[N+]1=C(C=C2C(=O)C(CC3=C(O)C(=CC4=[N+](CCCC)c5ccccc5C4(C)C)C3=O)=C2O)C(C)(C)c2ccccc21
InChIInChI=1S/C39H42N2O4/c1-7-9-19-40-30-17-13-11-15-28(30)38(3,4)32(40)22-26-34(42)24(35(26)43)21-25-36(44)27(37(25)45)23-33-39(5,6)29-16-12-14-18-31(29)41(33)20-10-8-2/h11-18,22-23H,7-10,19-21H2,1-6H3/p+2
InChIKeyKBLZCSIYSLDXAG-UHFFFAOYSA-P
MW604.79 g/mol
LogP7.77
Rot. Bonds10

About 4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[[3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one

4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[[3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 162049389) has the molecular formula C39H44N2O4+2 and a molecular weight of 604.79 g/mol. Its IUPAC name is 4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[[3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[[3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one
PubChem CID162049389
Molecular FormulaC39H44N2O4+2
Molecular Weight604.79 g/mol
Exact Mass604.33
IUPAC Name4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[[3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one
SMILESCCCC[N+]1=C(C=C2C(=O)C(CC3=C(O)C(=CC4=[N+](CCCC)c5ccccc5C4(C)C)C3=O)=C2O)C(C)(C)c2ccccc21
InChIInChI=1S/C39H42N2O4/c1-7-9-19-40-30-17-13-11-15-28(30)38(3,4)32(40)22-26-34(42)24(35(26)43)21-25-36(44)27(37(25)45)23-33-39(5,6)29-16-12-14-18-31(29)41(33)20-10-8-2/h11-18,22-23H,7-10,19-21H2,1-6H3/p+2
InChIKeyKBLZCSIYSLDXAG-UHFFFAOYSA-P
XLogP7.77
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.79
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-[1-butyl-2-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 177438146
(4Z)-2-[(2E)-1-butyl-2-[[(3E)-3-[[1-butyl-5-[(3Z)-3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]-4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 177392053
4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 123555043
4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[3-carboxypropyl(methyl)amino]phenyl]-3-oxocyclobuten-1-olate
CID 101252092
3-[1-hexyl-2-[[3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4,5-dioxocyclopenten-1-yl]methylidene]-3,3-dimethylindol-5-yl]propanoic acid
CID 153294110
4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one
CID 72652274
(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
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
1-butyl-2,3,3-trimethylindol-1-ium bromide
CID 71698932
2-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-[5-[5-[5-[3-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione
CID 101252326
4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 59449436
(4Z)-4-[[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 163355291

Frequently Asked Questions

What is the IUPAC name of 4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[[3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of 4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[[3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one (CID 162049389) is 4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[[3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[[3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[[3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one is CCCC[N+]1=C(C=C2C(=O)C(CC3=C(O)C(=CC4=[N+](CCCC)c5ccccc5C4(C)C)C3=O)=C2O)C(C)(C)c2ccccc21.
What is the InChIKey of 4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[[3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is KBLZCSIYSLDXAG-UHFFFAOYSA-P. The full InChI is InChI=1S/C39H42N2O4/c1-7-9-19-40-30-17-13-11-15-28(30)38(3,4)32(40)22-26-34(42)24(35(26)43)21-25-36(44)27(37(25)45)23-33-39(5,6)29-16-12-14-18-31(29)41(33)20-10-8-2/h11-18,22-23H,7-10,19-21H2,1-6H3/p+2.
What are the key properties of 4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[[3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one?
4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[[3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 604.79 g/mol, XLogP of 7.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[[3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 162049389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).