(4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylbenzo[g]indol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate

C41H46N2O4 — CID 139261489

IUPAC(4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylbenzo[g]indol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
SMILESCCCCCCCCN1/C(=C/C2=C([O-])/C(=C\C3=[N+](CC)c4c(ccc5ccccc45)C3(C)C)C2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C41H46N2O4/c1-7-9-10-11-12-15-22-43-33-21-19-27(39(46)47)23-32(33)41(5,6)35(43)25-30-37(44)29(38(30)45)24-34-40(3,4)31-20-18-26-16-13-14-17-28(26)36(31)42(34)8-2/h13-14,16-21,23-25H,7-12,15,22H2,1-6H3,(H-,44,45,46,47)
InChIKeyKQFYDFCTSTWRDH-UHFFFAOYSA-N
MW630.83 g/mol
LogP8.10
Rot. Bonds11

About (4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylbenzo[g]indol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate

(4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylbenzo[g]indol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate (PubChem CID 139261489) has the molecular formula C41H46N2O4 and a molecular weight of 630.83 g/mol. Its IUPAC name is (4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylbenzo[g]indol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylbenzo[g]indol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
PubChem CID139261489
Molecular FormulaC41H46N2O4
Molecular Weight630.83 g/mol
Exact Mass630.35
IUPAC Name(4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylbenzo[g]indol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
SMILESCCCCCCCCN1/C(=C/C2=C([O-])/C(=C\C3=[N+](CC)c4c(ccc5ccccc45)C3(C)C)C2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C41H46N2O4/c1-7-9-10-11-12-15-22-43-33-21-19-27(39(46)47)23-32(33)41(5,6)35(43)25-30-37(44)29(38(30)45)24-34-40(3,4)31-20-18-26-16-13-14-17-28(26)36(31)42(34)8-2/h13-14,16-21,23-25H,7-12,15,22H2,1-6H3,(H-,44,45,46,47)
InChIKeyKQFYDFCTSTWRDH-UHFFFAOYSA-N
XLogP8.10
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylbenzo[g]indol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of (4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylbenzo[g]indol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate (CID 139261489) is (4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylbenzo[g]indol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylbenzo[g]indol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylbenzo[g]indol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate is CCCCCCCCN1/C(=C/C2=C([O-])/C(=C\C3=[N+](CC)c4c(ccc5ccccc45)C3(C)C)C2=O)C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of (4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylbenzo[g]indol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
The InChIKey is KQFYDFCTSTWRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N2O4/c1-7-9-10-11-12-15-22-43-33-21-19-27(39(46)47)23-32(33)41(5,6)35(43)25-30-37(44)29(38(30)45)24-34-40(3,4)31-20-18-26-16-13-14-17-28(26)36(31)42(34)8-2/h13-14,16-21,23-25H,7-12,15,22H2,1-6H3,(H-,44,45,46,47).
What are the key properties of (4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylbenzo[g]indol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
(4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylbenzo[g]indol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 630.83 g/mol, XLogP of 8.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethyl-3,3-dimethylbenzo[g]indol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 139261489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).