(4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-heptylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C39H42N2O4 — CID 139261505

IUPAC(4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-heptylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCCn1/c(=C\C2=C([O-])/C(=C/C3=[N+](CCCC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)c2cccc3cccc1c32
InChIInChI=1S/C39H42N2O4/c1-5-7-9-10-11-21-40-32-17-13-15-25-14-12-16-27(35(25)32)33(40)23-28-36(42)29(37(28)43)24-34-39(3,4)30-22-26(38(44)45)18-19-31(30)41(34)20-8-6-2/h12-19,22-24H,5-11,20-21H2,1-4H3,(H-,42,43,44,45)
InChIKeyWTYKUDMAGYHQAD-UHFFFAOYSA-N
MW602.78 g/mol
LogP6.96
Rot. Bonds12

About (4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-heptylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

(4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-heptylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 139261505) has the molecular formula C39H42N2O4 and a molecular weight of 602.78 g/mol. Its IUPAC name is (4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-heptylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-heptylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID139261505
Molecular FormulaC39H42N2O4
Molecular Weight602.78 g/mol
Exact Mass602.31
IUPAC Name(4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-heptylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCCn1/c(=C\C2=C([O-])/C(=C/C3=[N+](CCCC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)c2cccc3cccc1c32
InChIInChI=1S/C39H42N2O4/c1-5-7-9-10-11-21-40-32-17-13-15-25-14-12-16-27(35(25)32)33(40)23-28-36(42)29(37(28)43)24-34-39(3,4)30-22-26(38(44)45)18-19-31(30)41(34)20-8-6-2/h12-19,22-24H,5-11,20-21H2,1-4H3,(H-,42,43,44,45)
InChIKeyWTYKUDMAGYHQAD-UHFFFAOYSA-N
XLogP6.96
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 56.96
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'}

Analyze (4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-heptylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-heptylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of (4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-heptylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 139261505) is (4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-heptylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-heptylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-heptylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCCCCCCn1/c(=C\C2=C([O-])/C(=C/C3=[N+](CCCC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)c2cccc3cccc1c32.
What is the InChIKey of (4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-heptylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is WTYKUDMAGYHQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O4/c1-5-7-9-10-11-21-40-32-17-13-15-25-14-12-16-27(35(25)32)33(40)23-28-36(42)29(37(28)43)24-34-39(3,4)30-22-26(38(44)45)18-19-31(30)41(34)20-8-6-2/h12-19,22-24H,5-11,20-21H2,1-4H3,(H-,42,43,44,45).
What are the key properties of (4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-heptylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
(4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-heptylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 602.78 g/mol, XLogP of 6.96, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-heptylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 139261505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).