3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium diiodide

C29H43I2N3 — CID 160715161

About 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium diiodide

3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium diiodide (PubChem CID 160715161) has the molecular formula C29H43I2N3 and a molecular weight of 687.49 g/mol. Its IUPAC name is 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium diiodide.

Molecular Properties

• Compound Name: 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium diiodide
• PubChem CID: 160715161
• Molecular Formula: C29H43I2N3
• Molecular Weight: 687.49 g/mol
• Exact Mass: 687.15
• IUPAC Name: 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium diiodide
• SMILES: CC[N+](CC)(CC)CCC[N+]1=C(/C=C/c2ccc(N(C)C)cc2)C(C)(C)c2ccccc21.[I-].[I-]
• InChI: InChI=1S/C29H43N3.2HI/c1-8-32(9-2,10-3)23-13-22-31-27-15-12-11-14-26(27)29(4,5)28(31)21-18-24-16-19-25(20-17-24)30(6)7;;/h11-12,14-21H,8-10,13,22-23H2,1-7H3;2*1H/q+2;;/p-2
• InChIKey: GFXXWELJOGRJNM-UHFFFAOYSA-L
• XLogP: 0.12
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.49
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium diiodide?

The IUPAC name of 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium diiodide (CID 160715161) is 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium diiodide.

What is the SMILES notation for 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium diiodide?

The canonical SMILES for 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium diiodide is CC[N+](CC)(CC)CCC[N+]1=C(/C=C/c2ccc(N(C)C)cc2)C(C)(C)c2ccccc21.[I-].[I-].

What is the InChIKey of 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium diiodide?

The InChIKey is GFXXWELJOGRJNM-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H43N3.2HI/c1-8-32(9-2,10-3)23-13-22-31-27-15-12-11-14-26(27)29(4,5)28(31)21-18-24-16-19-25(20-17-24)30(6)7;;/h11-12,14-21H,8-10,13,22-23H2,1-7H3;2*1H/q+2;;/p-2.

What are the key properties of 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium diiodide?

3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium diiodide has a molecular weight of 687.49 g/mol, XLogP of 0.12, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium diiodide is sourced from PubChem (CID 160715161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).