(5Z)-5-[[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate

C43H44N2O7 — CID 59687428

IUPAC(5Z)-5-[[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate
SMILESCOOCCCN1/C(=C\C2=C([O-])/C(=C/C3=[N+](CCCOOC)c4c(ccc5ccccc45)C3(C)C)C(=O)C2=O)C(C)(C)c2ccc3ccccc3c21
InChIInChI=1S/C43H44N2O7/c1-42(2)33-19-17-27-13-7-9-15-29(27)37(33)44(21-11-23-51-49-5)35(42)25-31-39(46)32(41(48)40(31)47)26-36-43(3,4)34-20-18-28-14-8-10-16-30(28)38(34)45(36)22-12-24-52-50-6/h7-10,13-20,25-26H,11-12,21-24H2,1-6H3
InChIKeyZQKJRXHJGNPAPX-UHFFFAOYSA-N
MW700.83 g/mol
LogP6.68
Rot. Bonds12

About (5Z)-5-[[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate

(5Z)-5-[[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate (PubChem CID 59687428) has the molecular formula C43H44N2O7 and a molecular weight of 700.83 g/mol. Its IUPAC name is (5Z)-5-[[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate.

Molecular Properties

Compound Name(5Z)-5-[[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate
PubChem CID59687428
Molecular FormulaC43H44N2O7
Molecular Weight700.83 g/mol
Exact Mass700.31
IUPAC Name(5Z)-5-[[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate
SMILESCOOCCCN1/C(=C\C2=C([O-])/C(=C/C3=[N+](CCCOOC)c4c(ccc5ccccc45)C3(C)C)C(=O)C2=O)C(C)(C)c2ccc3ccccc3c21
InChIInChI=1S/C43H44N2O7/c1-42(2)33-19-17-27-13-7-9-15-29(27)37(33)44(21-11-23-51-49-5)35(42)25-31-39(46)32(41(48)40(31)47)26-36-43(3,4)34-20-18-28-14-8-10-16-30(28)38(34)45(36)22-12-24-52-50-6/h7-10,13-20,25-26H,11-12,21-24H2,1-6H3
InChIKeyZQKJRXHJGNPAPX-UHFFFAOYSA-N
XLogP6.68
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.83
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5Z)-5-[[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate with MolForge

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Related Compounds

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
(5Z)-5-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(Z)-(1,1-dimethyl-3-octylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
CID 59687361
sodium 4-[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)benzo[g]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylbenzo[g]indol-1-yl]butane-1-sulfonate
CID 2735058
(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
(4Z)-4-[[3-[3-(4-acetyl-3-carboxybenzoyl)oxypropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]-2-[(E)-[3-(3-methoxypropyl)-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 140867908
(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
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
(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
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
(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
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-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 177385345

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate?
The IUPAC name of (5Z)-5-[[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate (CID 59687428) is (5Z)-5-[[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate.
What is the SMILES notation for (5Z)-5-[[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate?
The canonical SMILES for (5Z)-5-[[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate is COOCCCN1/C(=C\C2=C([O-])/C(=C/C3=[N+](CCCOOC)c4c(ccc5ccccc45)C3(C)C)C(=O)C2=O)C(C)(C)c2ccc3ccccc3c21.
What is the InChIKey of (5Z)-5-[[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate?
The InChIKey is ZQKJRXHJGNPAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N2O7/c1-42(2)33-19-17-27-13-7-9-15-29(27)37(33)44(21-11-23-51-49-5)35(42)25-31-39(46)32(41(48)40(31)47)26-36-43(3,4)34-20-18-28-14-8-10-16-30(28)38(34)45(36)22-12-24-52-50-6/h7-10,13-20,25-26H,11-12,21-24H2,1-6H3.
What are the key properties of (5Z)-5-[[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate?
(5Z)-5-[[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate has a molecular weight of 700.83 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylperoxypropyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate is sourced from PubChem (CID 59687428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).