(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

C46H60N2O6 — CID 163355291

IUPAC(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
SMILESCCCCOC(=O)CCCCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CCCCCC(=O)OCCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C46H60N2O6/c1-7-9-29-53-41(49)25-13-11-19-27-47-37-23-17-15-21-35(37)45(3,4)39(47)31-33-43(51)34(44(33)52)32-40-46(5,6)36-22-16-18-24-38(36)48(40)28-20-12-14-26-42(50)54-30-10-8-2/h15-18,21-24,31-32H,7-14,19-20,25-30H2,1-6H3
InChIKeyAZXXVNORBDTKMG-UHFFFAOYSA-N
MW736.99 g/mol
LogP8.68
Rot. Bonds20

About (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

(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 (PubChem CID 163355291) has the molecular formula C46H60N2O6 and a molecular weight of 736.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163355291
Molecular FormulaC46H60N2O6
Molecular Weight736.99 g/mol
Exact Mass736.45
IUPAC Name(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
SMILESCCCCOC(=O)CCCCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CCCCCC(=O)OCCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C46H60N2O6/c1-7-9-29-53-41(49)25-13-11-19-27-47-37-23-17-15-21-35(37)45(3,4)39(47)31-33-43(51)34(44(33)52)32-40-46(5,6)36-22-16-18-24-38(36)48(40)28-20-12-14-26-42(50)54-30-10-8-2/h15-18,21-24,31-32H,7-14,19-20,25-30H2,1-6H3
InChIKeyAZXXVNORBDTKMG-UHFFFAOYSA-N
XLogP8.68
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.99
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

4-[[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;methane
CID 157485605
(4E)-4-[[1-(6-bromohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 162702940
2-[(5-bromo-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 132938463
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
(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
(4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 58421179
(4E)-4-[[3,3-dimethyl-1-[6-[3-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenoxy]hexyl]indol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 162702949
4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
CID 163801963
(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-[[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
(4E)-4-[[1-butyl-5-[(Z)-2-carboxy-2-cyanoethenyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 177499713
2-[(5-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;2-[(5-tert-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[(5-chloro-1-decyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxo-2-[(3,3,5-trimethyl-1-octylindol-2-ylidene)methyl]cyclobuten-1-olate;4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 158880843

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCOC(=O)CCCCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CCCCCC(=O)OCCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21.
What is the InChIKey of (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?
The InChIKey is AZXXVNORBDTKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N2O6/c1-7-9-29-53-41(49)25-13-11-19-27-47-37-23-17-15-21-35(37)45(3,4)39(47)31-33-43(51)34(44(33)52)32-40-46(5,6)36-22-16-18-24-38(36)48(40)28-20-12-14-26-42(50)54-30-10-8-2/h15-18,21-24,31-32H,7-14,19-20,25-30H2,1-6H3.
What are the key properties of (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?
(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 has a molecular weight of 736.99 g/mol, XLogP of 8.68, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163355291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).