6-[4-[[(2S)-1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]hexyl-trimethylazanium

C49H89N2O6+ — CID 100971335

About 6-[4-[[(2S)-1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]hexyl-trimethylazanium

6-[4-[[(2S)-1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]hexyl-trimethylazanium (PubChem CID 100971335) has the molecular formula C49H89N2O6+ and a molecular weight of 802.26 g/mol. Its IUPAC name is 6-[4-[[(2S)-1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]hexyl-trimethylazanium.

Molecular Properties

• Compound Name: 6-[4-[[(2S)-1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]hexyl-trimethylazanium
• PubChem CID: 100971335
• Molecular Formula: C49H89N2O6+
• Molecular Weight: 802.26 g/mol
• Exact Mass: 801.67
• IUPAC Name: 6-[4-[[(2S)-1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]hexyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)c1ccc(OCCCCCC[N+](C)(C)C)cc1)C(=O)OCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H88N2O6/c1-6-8-10-12-14-16-18-20-22-24-27-32-42-56-47(52)39-38-46(49(54)57-43-33-28-25-23-21-19-17-15-13-11-9-7-2)50-48(53)44-34-36-45(37-35-44)55-41-31-29-26-30-40-51(3,4)5/h34-37,46H,6-33,38-43H2,1-5H3/p+1/t46-/m0/s1
• InChIKey: XQDRLLFPWASFSK-DXQCBLCSSA-O
• XLogP: 12.70
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.26
LogP ≤ 5	12.70
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 6-[4-[[(2S)-1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]hexyl-trimethylazanium?

The IUPAC name of 6-[4-[[(2S)-1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]hexyl-trimethylazanium (CID 100971335) is 6-[4-[[(2S)-1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]hexyl-trimethylazanium.

What is the SMILES notation for 6-[4-[[(2S)-1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]hexyl-trimethylazanium?

The canonical SMILES for 6-[4-[[(2S)-1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]hexyl-trimethylazanium is CCCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)c1ccc(OCCCCCC[N+](C)(C)C)cc1)C(=O)OCCCCCCCCCCCCCC.

What is the InChIKey of 6-[4-[[(2S)-1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]hexyl-trimethylazanium?

The InChIKey is XQDRLLFPWASFSK-DXQCBLCSSA-O. The full InChI is InChI=1S/C49H88N2O6/c1-6-8-10-12-14-16-18-20-22-24-27-32-42-56-47(52)39-38-46(49(54)57-43-33-28-25-23-21-19-17-15-13-11-9-7-2)50-48(53)44-34-36-45(37-35-44)55-41-31-29-26-30-40-51(3,4)5/h34-37,46H,6-33,38-43H2,1-5H3/p+1/t46-/m0/s1.

What are the key properties of 6-[4-[[(2S)-1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]hexyl-trimethylazanium?

6-[4-[[(2S)-1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]hexyl-trimethylazanium has a molecular weight of 802.26 g/mol, XLogP of 12.70, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[(2S)-1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]hexyl-trimethylazanium is sourced from PubChem (CID 100971335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).