3-[2-[(E,3E)-3-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium

C35H52N4+2 — CID 59875158

About 3-[2-[(E,3E)-3-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium

3-[2-[(E,3E)-3-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium (PubChem CID 59875158) has the molecular formula C35H52N4+2 and a molecular weight of 528.83 g/mol. Its IUPAC name is 3-[2-[(E,3E)-3-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium.

Molecular Properties

• Compound Name: 3-[2-[(E,3E)-3-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium
• PubChem CID: 59875158
• Molecular Formula: C35H52N4+2
• Molecular Weight: 528.83 g/mol
• Exact Mass: 528.42
• IUPAC Name: 3-[2-[(E,3E)-3-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium
• SMILES: CC[N+](CC)(CC)CCC[N+]1=C(/C=C/C=C2/N(CCCN)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C35H52N4/c1-8-39(9-2,10-3)27-17-26-38-31-21-14-12-19-29(31)35(6,7)33(38)23-15-22-32-34(4,5)28-18-11-13-20-30(28)37(32)25-16-24-36/h11-15,18-23H,8-10,16-17,24-27,36H2,1-7H3/q+2
• InChIKey: BQDNHSZTVDQIFY-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 32.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.83
LogP ≤ 5	6.92
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-[2-[(E,3E)-3-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium?

The IUPAC name of 3-[2-[(E,3E)-3-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium (CID 59875158) is 3-[2-[(E,3E)-3-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium.

What is the SMILES notation for 3-[2-[(E,3E)-3-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium?

The canonical SMILES for 3-[2-[(E,3E)-3-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium is CC[N+](CC)(CC)CCC[N+]1=C(/C=C/C=C2/N(CCCN)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 3-[2-[(E,3E)-3-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium?

The InChIKey is BQDNHSZTVDQIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N4/c1-8-39(9-2,10-3)27-17-26-38-31-21-14-12-19-29(31)35(6,7)33(38)23-15-22-32-34(4,5)28-18-11-13-20-30(28)37(32)25-16-24-36/h11-15,18-23H,8-10,16-17,24-27,36H2,1-7H3/q+2.

What are the key properties of 3-[2-[(E,3E)-3-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium?

3-[2-[(E,3E)-3-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium has a molecular weight of 528.83 g/mol, XLogP of 6.92, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E,3E)-3-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium is sourced from PubChem (CID 59875158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).