2-[2-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl methyl hydrogen phosphate

C36H51N3O6P+ — CID 134359579

About 2-[2-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl methyl hydrogen phosphate

2-[2-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl methyl hydrogen phosphate (PubChem CID 134359579) has the molecular formula C36H51N3O6P+ and a molecular weight of 652.79 g/mol. Its IUPAC name is 2-[2-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl methyl hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[2-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl methyl hydrogen phosphate
• PubChem CID: 134359579
• Molecular Formula: C36H51N3O6P+
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.35
• IUPAC Name: 2-[2-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl methyl hydrogen phosphate
• SMILES: CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCOCCOP(=O)(O)OC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C36H50N3O6P/c1-7-38-30-18-12-10-16-28(30)35(2,3)32(38)20-15-21-33-36(4,5)29-17-11-13-19-31(29)39(33)24-14-8-9-22-34(40)37-23-25-44-26-27-45-46(41,42)43-6/h10-13,15-21H,7-9,14,22-27H2,1-6H3,(H-,37,40,41,42)/p+1
• InChIKey: LIMGLZDZVWPSQS-UHFFFAOYSA-O
• XLogP: 6.78
• TPSA: 100.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl methyl hydrogen phosphate?

The IUPAC name of 2-[2-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl methyl hydrogen phosphate (CID 134359579) is 2-[2-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl methyl hydrogen phosphate.

What is the SMILES notation for 2-[2-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl methyl hydrogen phosphate?

The canonical SMILES for 2-[2-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl methyl hydrogen phosphate is CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCOCCOP(=O)(O)OC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[2-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl methyl hydrogen phosphate?

The InChIKey is LIMGLZDZVWPSQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H50N3O6P/c1-7-38-30-18-12-10-16-28(30)35(2,3)32(38)20-15-21-33-36(4,5)29-17-11-13-19-31(29)39(33)24-14-8-9-22-34(40)37-23-25-44-26-27-45-46(41,42)43-6/h10-13,15-21H,7-9,14,22-27H2,1-6H3,(H-,37,40,41,42)/p+1.

What are the key properties of 2-[2-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl methyl hydrogen phosphate?

2-[2-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl methyl hydrogen phosphate has a molecular weight of 652.79 g/mol, XLogP of 6.78, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl methyl hydrogen phosphate is sourced from PubChem (CID 134359579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).