2-[2-[6-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy-methylphosphinate

C36H50N3O5P — CID 76798915

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

2-[2-[6-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy-methylphosphinate (PubChem CID 76798915) has the molecular formula C36H50N3O5P and a molecular weight of 635.79 g/mol. Its IUPAC name is 2-[2-[6-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy-methylphosphinate.

Molecular Properties

• Compound Name: 2-[2-[6-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy-methylphosphinate
• PubChem CID: 76798915
• Molecular Formula: C36H50N3O5P
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.35
• IUPAC Name: 2-[2-[6-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy-methylphosphinate
• SMILES: CCN1C(=CC=CC2=[N+](CCCCCC(=O)NCCOCCOP(C)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C36H50N3O5P/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)37-23-25-43-26-27-44-45(6,41)42/h10-13,15-21H,7-9,14,22-27H2,1-6H3,(H-,37,40,41,42)
• InChIKey: JEIRSYKDKPDWOZ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 93.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.79
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
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-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy-methylphosphinate?

The IUPAC name of 2-[2-[6-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy-methylphosphinate (CID 76798915) is 2-[2-[6-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy-methylphosphinate.

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

The canonical SMILES for 2-[2-[6-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy-methylphosphinate is CCN1C(=CC=CC2=[N+](CCCCCC(=O)NCCOCCOP(C)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

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

The InChIKey is JEIRSYKDKPDWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N3O5P/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)37-23-25-43-26-27-44-45(6,41)42/h10-13,15-21H,7-9,14,22-27H2,1-6H3,(H-,37,40,41,42).

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

2-[2-[6-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy-methylphosphinate has a molecular weight of 635.79 g/mol, XLogP of 6.21, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy-methylphosphinate is sourced from PubChem (CID 76798915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).