3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium

C35H53N4+3 — CID 66572098

About 3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium

3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium (PubChem CID 66572098) has the molecular formula C35H53N4+3 and a molecular weight of 529.84 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
• PubChem CID: 66572098
• Molecular Formula: C35H53N4+3
• Molecular Weight: 529.84 g/mol
• Exact Mass: 529.43
• IUPAC Name: 3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
• SMILES: CC1(C)C(/C=C/C=C2/N(CCC[N+](C)(C)C)c3ccccc3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccccc21
• InChI: InChI=1S/C35H53N4/c1-34(2)28-18-11-13-20-30(28)36(24-16-26-38(5,6)7)32(34)22-15-23-33-35(3,4)29-19-12-14-21-31(29)37(33)25-17-27-39(8,9)10/h11-15,18-23H,16-17,24-27H2,1-10H3/q+3
• InChIKey: BRANMQHRNKKAIO-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.84
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

The IUPAC name of 3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium (CID 66572098) is 3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium is CC1(C)C(/C=C/C=C2/N(CCC[N+](C)(C)C)c3ccccc3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccccc21.

What is the InChIKey of 3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

The InChIKey is BRANMQHRNKKAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N4/c1-34(2)28-18-11-13-20-30(28)36(24-16-26-38(5,6)7)32(34)22-15-23-33-35(3,4)29-19-12-14-21-31(29)37(33)25-17-27-39(8,9)10/h11-15,18-23H,16-17,24-27H2,1-10H3/q+3.

What are the key properties of 3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium has a molecular weight of 529.84 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium is sourced from PubChem (CID 66572098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).