2-[2,2,4,4-tetramethyl-5-[2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]-5-oxopentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate

C45H63N2O11PS2 — CID 59319483

About 2-[2,2,4,4-tetramethyl-5-[2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]-5-oxopentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate

2-[2,2,4,4-tetramethyl-5-[2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]-5-oxopentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 59319483) has the molecular formula C45H63N2O11PS2 and a molecular weight of 903.11 g/mol. Its IUPAC name is 2-[2,2,4,4-tetramethyl-5-[2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]-5-oxopentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: 2-[2,2,4,4-tetramethyl-5-[2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]-5-oxopentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 59319483
• Molecular Formula: C45H63N2O11PS2
• Molecular Weight: 903.11 g/mol
• Exact Mass: 902.36
• IUPAC Name: 2-[2,2,4,4-tetramethyl-5-[2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]-5-oxopentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: Cc1ccc(SCC(CSc2ccc(C)cc2)C(=O)c2ccc(C(=O)NCCOCCOC(=O)C(C)(C)CC(C)(C)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)cc2)cc1
• InChI: InChI=1S/C45H63N2O11PS2/c1-33-10-18-38(19-11-33)60-30-37(31-61-39-20-12-34(2)13-21-39)40(48)35-14-16-36(17-15-35)41(49)46-22-24-54-26-27-55-42(50)44(3,4)32-45(5,6)43(51)56-28-29-58-59(52,53)57-25-23-47(7,8)9/h10-21,37H,22-32H2,1-9H3,(H-,46,49,52,53)
• InChIKey: ONFPSGFTEATTIB-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 166.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.11
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,2,4,4-tetramethyl-5-[2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]-5-oxopentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of 2-[2,2,4,4-tetramethyl-5-[2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]-5-oxopentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate (CID 59319483) is 2-[2,2,4,4-tetramethyl-5-[2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]-5-oxopentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for 2-[2,2,4,4-tetramethyl-5-[2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]-5-oxopentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for 2-[2,2,4,4-tetramethyl-5-[2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]-5-oxopentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate is Cc1ccc(SCC(CSc2ccc(C)cc2)C(=O)c2ccc(C(=O)NCCOCCOC(=O)C(C)(C)CC(C)(C)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)cc2)cc1.

What is the InChIKey of 2-[2,2,4,4-tetramethyl-5-[2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]-5-oxopentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ONFPSGFTEATTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N2O11PS2/c1-33-10-18-38(19-11-33)60-30-37(31-61-39-20-12-34(2)13-21-39)40(48)35-14-16-36(17-15-35)41(49)46-22-24-54-26-27-55-42(50)44(3,4)32-45(5,6)43(51)56-28-29-58-59(52,53)57-25-23-47(7,8)9/h10-21,37H,22-32H2,1-9H3,(H-,46,49,52,53).

What are the key properties of 2-[2,2,4,4-tetramethyl-5-[2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]-5-oxopentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate?

2-[2,2,4,4-tetramethyl-5-[2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]-5-oxopentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 903.11 g/mol, XLogP of 7.17, 27 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2,4,4-tetramethyl-5-[2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]-5-oxopentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 59319483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).