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

C36H53N5O+2 — CID 59875182

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

3-aminopropyl-[3-[3-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propanoylamino]propyl]-dimethylazanium (PubChem CID 59875182) has the molecular formula C36H53N5O+2 and a molecular weight of 571.85 g/mol. Its IUPAC name is 3-aminopropyl-[3-[3-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propanoylamino]propyl]-dimethylazanium.

Molecular Properties

• Compound Name: 3-aminopropyl-[3-[3-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propanoylamino]propyl]-dimethylazanium
• PubChem CID: 59875182
• Molecular Formula: C36H53N5O+2
• Molecular Weight: 571.85 g/mol
• Exact Mass: 571.42
• IUPAC Name: 3-aminopropyl-[3-[3-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propanoylamino]propyl]-dimethylazanium
• SMILES: CCN1/C(=C/C=C/C2=[N+](CCC(=O)NCCC[N+](C)(C)CCCN)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C36H52N5O/c1-8-39-30-18-11-9-16-28(30)35(2,3)32(39)20-13-21-33-36(4,5)29-17-10-12-19-31(29)40(33)25-22-34(42)38-24-15-27-41(6,7)26-14-23-37/h9-13,16-21H,8,14-15,22-27,37H2,1-7H3/q+1/p+1
• InChIKey: LRNNDSFYTLNYIS-UHFFFAOYSA-O
• XLogP: 5.64
• TPSA: 61.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.85
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-aminopropyl-[3-[3-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propanoylamino]propyl]-dimethylazanium?

The IUPAC name of 3-aminopropyl-[3-[3-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propanoylamino]propyl]-dimethylazanium (CID 59875182) is 3-aminopropyl-[3-[3-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propanoylamino]propyl]-dimethylazanium.

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

The canonical SMILES for 3-aminopropyl-[3-[3-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propanoylamino]propyl]-dimethylazanium is CCN1/C(=C/C=C/C2=[N+](CCC(=O)NCCC[N+](C)(C)CCCN)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

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

The InChIKey is LRNNDSFYTLNYIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H52N5O/c1-8-39-30-18-11-9-16-28(30)35(2,3)32(39)20-13-21-33-36(4,5)29-17-10-12-19-31(29)40(33)25-22-34(42)38-24-15-27-41(6,7)26-14-23-37/h9-13,16-21H,8,14-15,22-27,37H2,1-7H3/q+1/p+1.

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

3-aminopropyl-[3-[3-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propanoylamino]propyl]-dimethylazanium has a molecular weight of 571.85 g/mol, XLogP of 5.64, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminopropyl-[3-[3-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propanoylamino]propyl]-dimethylazanium is sourced from PubChem (CID 59875182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).