2-[4-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]ethyl-trimethylazanium

C45H81N2O6+ — CID 10676911

About 2-[4-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]ethyl-trimethylazanium

2-[4-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]ethyl-trimethylazanium (PubChem CID 10676911) has the molecular formula C45H81N2O6+ and a molecular weight of 746.15 g/mol. Its IUPAC name is 2-[4-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[4-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]ethyl-trimethylazanium
• PubChem CID: 10676911
• Molecular Formula: C45H81N2O6+
• Molecular Weight: 746.15 g/mol
• Exact Mass: 745.61
• IUPAC Name: 2-[4-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]ethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCOC(=O)CCC(NC(=O)c1ccc(OCC[N+](C)(C)C)cc1)C(=O)OCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H80N2O6/c1-6-8-10-12-14-16-18-20-22-24-26-28-37-52-43(48)35-34-42(45(50)53-38-29-27-25-23-21-19-17-15-13-11-9-7-2)46-44(49)40-30-32-41(33-31-40)51-39-36-47(3,4)5/h30-33,42H,6-29,34-39H2,1-5H3/p+1
• InChIKey: DLACZLZJDQTLCP-UHFFFAOYSA-O
• XLogP: 11.14
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.15
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[4-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]ethyl-trimethylazanium (CID 10676911) is 2-[4-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[4-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[4-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]ethyl-trimethylazanium is CCCCCCCCCCCCCCOC(=O)CCC(NC(=O)c1ccc(OCC[N+](C)(C)C)cc1)C(=O)OCCCCCCCCCCCCCC.

What is the InChIKey of 2-[4-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]ethyl-trimethylazanium?

The InChIKey is DLACZLZJDQTLCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H80N2O6/c1-6-8-10-12-14-16-18-20-22-24-26-28-37-52-43(48)35-34-42(45(50)53-38-29-27-25-23-21-19-17-15-13-11-9-7-2)46-44(49)40-30-32-41(33-31-40)51-39-36-47(3,4)5/h30-33,42H,6-29,34-39H2,1-5H3/p+1.

What are the key properties of 2-[4-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]ethyl-trimethylazanium?

2-[4-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]ethyl-trimethylazanium has a molecular weight of 746.15 g/mol, XLogP of 11.14, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]ethyl-trimethylazanium is sourced from PubChem (CID 10676911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).