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

C36H40N2O6 — CID 139261499

IUPAC(4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CCCC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C36H40N2O6/c1-7-9-15-37-27-13-11-21(33(41)42)17-25(27)35(3,4)29(37)19-23-31(39)24(32(23)40)20-30-36(5,6)26-18-22(34(43)44)12-14-28(26)38(30)16-10-8-2/h11-14,17-20H,7-10,15-16H2,1-6H3,(H2-,39,40,41,42,43,44)
InChIKeyOOPBNHLLVRUOSG-UHFFFAOYSA-N
MW596.72 g/mol
LogP5.86
Rot. Bonds10

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

(4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 139261499) has the molecular formula C36H40N2O6 and a molecular weight of 596.72 g/mol. Its IUPAC name is (4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-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-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID139261499
Molecular FormulaC36H40N2O6
Molecular Weight596.72 g/mol
Exact Mass596.29
IUPAC Name(4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CCCC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C36H40N2O6/c1-7-9-15-37-27-13-11-21(33(41)42)17-25(27)35(3,4)29(37)19-23-31(39)24(32(23)40)20-30-36(5,6)26-18-22(34(43)44)12-14-28(26)38(30)16-10-8-2/h11-14,17-20H,7-10,15-16H2,1-6H3,(H2-,39,40,41,42,43,44)
InChIKeyOOPBNHLLVRUOSG-UHFFFAOYSA-N
XLogP5.86
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.72
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-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-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 139261499) is (4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-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-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-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-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CCCC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of (4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is OOPBNHLLVRUOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O6/c1-7-9-15-37-27-13-11-21(33(41)42)17-25(27)35(3,4)29(37)19-23-31(39)24(32(23)40)20-30-36(5,6)26-18-22(34(43)44)12-14-28(26)38(30)16-10-8-2/h11-14,17-20H,7-10,15-16H2,1-6H3,(H2-,39,40,41,42,43,44).
What are the key properties of (4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
(4Z)-4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 596.72 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 139261499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).