[2-[18-(2-acetamidoethylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-(2-acetyloxyethyl)-dimethylazanium

C30H56N3O7+ — CID 123933962

About [2-[18-(2-acetamidoethylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-(2-acetyloxyethyl)-dimethylazanium

[2-[18-(2-acetamidoethylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-(2-acetyloxyethyl)-dimethylazanium (PubChem CID 123933962) has the molecular formula C30H56N3O7+ and a molecular weight of 570.79 g/mol. Its IUPAC name is [2-[18-(2-acetamidoethylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-(2-acetyloxyethyl)-dimethylazanium.

Molecular Properties

• Compound Name: [2-[18-(2-acetamidoethylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-(2-acetyloxyethyl)-dimethylazanium
• PubChem CID: 123933962
• Molecular Formula: C30H56N3O7+
• Molecular Weight: 570.79 g/mol
• Exact Mass: 570.41
• IUPAC Name: [2-[18-(2-acetamidoethylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-(2-acetyloxyethyl)-dimethylazanium
• SMILES: CCCCCC(OC(=O)C[N+](C)(C)CCOC(C)=O)C(O)CC=CCCCCCCCC(=O)NCCNC(C)=O
• InChI: InChI=1S/C30H55N3O7/c1-6-7-14-18-28(40-30(38)24-33(4,5)22-23-39-26(3)35)27(36)17-15-12-10-8-9-11-13-16-19-29(37)32-21-20-31-25(2)34/h12,15,27-28,36H,6-11,13-14,16-24H2,1-5H3,(H-,31,32,34,37)/p+1
• InChIKey: RGYPUUUCODJOKL-UHFFFAOYSA-O
• XLogP: 3.41
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.79
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[18-(2-acetamidoethylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-(2-acetyloxyethyl)-dimethylazanium?

The IUPAC name of [2-[18-(2-acetamidoethylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-(2-acetyloxyethyl)-dimethylazanium (CID 123933962) is [2-[18-(2-acetamidoethylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-(2-acetyloxyethyl)-dimethylazanium.

What is the SMILES notation for [2-[18-(2-acetamidoethylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-(2-acetyloxyethyl)-dimethylazanium?

The canonical SMILES for [2-[18-(2-acetamidoethylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-(2-acetyloxyethyl)-dimethylazanium is CCCCCC(OC(=O)C[N+](C)(C)CCOC(C)=O)C(O)CC=CCCCCCCCC(=O)NCCNC(C)=O.

What is the InChIKey of [2-[18-(2-acetamidoethylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-(2-acetyloxyethyl)-dimethylazanium?

The InChIKey is RGYPUUUCODJOKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H55N3O7/c1-6-7-14-18-28(40-30(38)24-33(4,5)22-23-39-26(3)35)27(36)17-15-12-10-8-9-11-13-16-19-29(37)32-21-20-31-25(2)34/h12,15,27-28,36H,6-11,13-14,16-24H2,1-5H3,(H-,31,32,34,37)/p+1.

What are the key properties of [2-[18-(2-acetamidoethylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-(2-acetyloxyethyl)-dimethylazanium?

[2-[18-(2-acetamidoethylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-(2-acetyloxyethyl)-dimethylazanium has a molecular weight of 570.79 g/mol, XLogP of 3.41, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[18-(2-acetamidoethylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-(2-acetyloxyethyl)-dimethylazanium is sourced from PubChem (CID 123933962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).