[2-[(4E)-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]-2-cyanoethenylidene]azanide

C36H36N4O3 — CID 59707509

About [2-[(4E)-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]-2-cyanoethenylidene]azanide

[2-[(4E)-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]-2-cyanoethenylidene]azanide (PubChem CID 59707509) has the molecular formula C36H36N4O3 and a molecular weight of 572.71 g/mol. Its IUPAC name is [2-[(4E)-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]-2-cyanoethenylidene]azanide.

Molecular Properties

• Compound Name: [2-[(4E)-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]-2-cyanoethenylidene]azanide
• PubChem CID: 59707509
• Molecular Formula: C36H36N4O3
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.28
• IUPAC Name: [2-[(4E)-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]-2-cyanoethenylidene]azanide
• SMILES: C[N+]1=C(/C=C2/C(=O)C(/C=C3/N(CCCCCC(=O)O)c4ccccc4C3(C)C)=C2C(=C=[N-])C#N)C(C)(C)c2ccccc21
• InChI: InChI=1S/C36H36N4O3/c1-35(2)26-13-8-10-15-28(26)39(5)30(35)19-24-33(23(21-37)22-38)25(34(24)43)20-31-36(3,4)27-14-9-11-16-29(27)40(31)18-12-6-7-17-32(41)42/h8-11,13-16,19-20H,6-7,12,17-18H2,1-5H3,(H,41,42)
• InChIKey: GCHIQJIBODGGCS-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 106.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(4E)-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]-2-cyanoethenylidene]azanide?

The IUPAC name of [2-[(4E)-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]-2-cyanoethenylidene]azanide (CID 59707509) is [2-[(4E)-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]-2-cyanoethenylidene]azanide.

What is the SMILES notation for [2-[(4E)-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]-2-cyanoethenylidene]azanide?

The canonical SMILES for [2-[(4E)-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]-2-cyanoethenylidene]azanide is C[N+]1=C(/C=C2/C(=O)C(/C=C3/N(CCCCCC(=O)O)c4ccccc4C3(C)C)=C2C(=C=[N-])C#N)C(C)(C)c2ccccc21.

What is the InChIKey of [2-[(4E)-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]-2-cyanoethenylidene]azanide?

The InChIKey is GCHIQJIBODGGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O3/c1-35(2)26-13-8-10-15-28(26)39(5)30(35)19-24-33(23(21-37)22-38)25(34(24)43)20-31-36(3,4)27-14-9-11-16-29(27)40(31)18-12-6-7-17-32(41)42/h8-11,13-16,19-20H,6-7,12,17-18H2,1-5H3,(H,41,42).

What are the key properties of [2-[(4E)-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]-2-cyanoethenylidene]azanide?

[2-[(4E)-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]-2-cyanoethenylidene]azanide has a molecular weight of 572.71 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4E)-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]-2-cyanoethenylidene]azanide is sourced from PubChem (CID 59707509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).