1-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]-2-oxopentyl]pyrrolidine-2,5-dione

C35H42N3O3+ — CID 11467016

About 1-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]-2-oxopentyl]pyrrolidine-2,5-dione

1-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]-2-oxopentyl]pyrrolidine-2,5-dione (PubChem CID 11467016) has the molecular formula C35H42N3O3+ and a molecular weight of 552.74 g/mol. Its IUPAC name is 1-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]-2-oxopentyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]-2-oxopentyl]pyrrolidine-2,5-dione
• PubChem CID: 11467016
• Molecular Formula: C35H42N3O3+
• Molecular Weight: 552.74 g/mol
• Exact Mass: 552.32
• IUPAC Name: 1-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]-2-oxopentyl]pyrrolidine-2,5-dione
• SMILES: CCC[N+]1=C(/C=C/C=C2/N(CCCC(=O)CN3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C35H42N3O3/c1-6-22-36-28-16-9-7-14-26(28)34(2,3)30(36)18-11-19-31-35(4,5)27-15-8-10-17-29(27)37(31)23-12-13-25(39)24-38-32(40)20-21-33(38)41/h7-11,14-19H,6,12-13,20-24H2,1-5H3/q+1
• InChIKey: UZTSPOJEWWYDKA-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 60.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]-2-oxopentyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]-2-oxopentyl]pyrrolidine-2,5-dione (CID 11467016) is 1-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]-2-oxopentyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]-2-oxopentyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]-2-oxopentyl]pyrrolidine-2,5-dione is CCC[N+]1=C(/C=C/C=C2/N(CCCC(=O)CN3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 1-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]-2-oxopentyl]pyrrolidine-2,5-dione?

The InChIKey is UZTSPOJEWWYDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N3O3/c1-6-22-36-28-16-9-7-14-26(28)34(2,3)30(36)18-11-19-31-35(4,5)27-15-8-10-17-29(27)37(31)23-12-13-25(39)24-38-32(40)20-21-33(38)41/h7-11,14-19H,6,12-13,20-24H2,1-5H3/q+1.

What are the key properties of 1-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]-2-oxopentyl]pyrrolidine-2,5-dione?

1-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]-2-oxopentyl]pyrrolidine-2,5-dione has a molecular weight of 552.74 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]-2-oxopentyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 11467016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).