3-[(2E)-2-[(E)-3-[5-(aminomethyl)-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium

C34H50N4+2 — CID 59875164

About 3-[(2E)-2-[(E)-3-[5-(aminomethyl)-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium

3-[(2E)-2-[(E)-3-[5-(aminomethyl)-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium (PubChem CID 59875164) has the molecular formula C34H50N4+2 and a molecular weight of 514.80 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-[5-(aminomethyl)-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(E)-3-[5-(aminomethyl)-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium
• PubChem CID: 59875164
• Molecular Formula: C34H50N4+2
• Molecular Weight: 514.80 g/mol
• Exact Mass: 514.40
• IUPAC Name: 3-[(2E)-2-[(E)-3-[5-(aminomethyl)-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium
• SMILES: CC[N+](CC)(CC)CCCN1/C(=C/C=C/C2=[N+](C)c3ccc(CN)cc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C34H50N4/c1-9-38(10-2,11-3)23-15-22-37-30-17-13-12-16-27(30)33(4,5)32(37)19-14-18-31-34(6,7)28-24-26(25-35)20-21-29(28)36(31)8/h12-14,16-21,24H,9-11,15,22-23,25,35H2,1-8H3/q+2
• InChIKey: LXUMIPIVWSLDFB-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 32.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.80
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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-[5-(aminomethyl)-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium?

The IUPAC name of 3-[(2E)-2-[(E)-3-[5-(aminomethyl)-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium (CID 59875164) is 3-[(2E)-2-[(E)-3-[5-(aminomethyl)-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium.

What is the SMILES notation for 3-[(2E)-2-[(E)-3-[5-(aminomethyl)-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium?

The canonical SMILES for 3-[(2E)-2-[(E)-3-[5-(aminomethyl)-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium is CC[N+](CC)(CC)CCCN1/C(=C/C=C/C2=[N+](C)c3ccc(CN)cc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 3-[(2E)-2-[(E)-3-[5-(aminomethyl)-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium?

The InChIKey is LXUMIPIVWSLDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4/c1-9-38(10-2,11-3)23-15-22-37-30-17-13-12-16-27(30)33(4,5)32(37)19-14-18-31-34(6,7)28-24-26(25-35)20-21-29(28)36(31)8/h12-14,16-21,24H,9-11,15,22-23,25,35H2,1-8H3/q+2.

What are the key properties of 3-[(2E)-2-[(E)-3-[5-(aminomethyl)-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium?

3-[(2E)-2-[(E)-3-[5-(aminomethyl)-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium has a molecular weight of 514.80 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(E)-3-[5-(aminomethyl)-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium is sourced from PubChem (CID 59875164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).