2-[2-[2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-10-(2-hydroxypropoxycarbonyl)-2,3,3,4,4,6,7,7,8,8,10,11,11,12,12,14,15,15-octadecamethyl-14-(trimethoxysilylmethoxycarbonyl)hexadecanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C58H115NO16PSi+ — CID 91261042

About 2-[2-[2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-10-(2-hydroxypropoxycarbonyl)-2,3,3,4,4,6,7,7,8,8,10,11,11,12,12,14,15,15-octadecamethyl-14-(trimethoxysilylmethoxycarbonyl)hexadecanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[2-[2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-10-(2-hydroxypropoxycarbonyl)-2,3,3,4,4,6,7,7,8,8,10,11,11,12,12,14,15,15-octadecamethyl-14-(trimethoxysilylmethoxycarbonyl)hexadecanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 91261042) has the molecular formula C58H115NO16PSi+ and a molecular weight of 1141.61 g/mol. Its IUPAC name is 2-[2-[2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-10-(2-hydroxypropoxycarbonyl)-2,3,3,4,4,6,7,7,8,8,10,11,11,12,12,14,15,15-octadecamethyl-14-(trimethoxysilylmethoxycarbonyl)hexadecanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[2-[2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-10-(2-hydroxypropoxycarbonyl)-2,3,3,4,4,6,7,7,8,8,10,11,11,12,12,14,15,15-octadecamethyl-14-(trimethoxysilylmethoxycarbonyl)hexadecanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 91261042
• Molecular Formula: C58H115NO16PSi+
• Molecular Weight: 1141.61 g/mol
• Exact Mass: 1140.77
• IUPAC Name: 2-[2-[2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-10-(2-hydroxypropoxycarbonyl)-2,3,3,4,4,6,7,7,8,8,10,11,11,12,12,14,15,15-octadecamethyl-14-(trimethoxysilylmethoxycarbonyl)hexadecanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCOC(=O)C(C)(CC(C)(C)C(C)(C)C(C)(CC(C)(C)C)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)C(C)(C)C(C)(C)CC(C)(C(=O)OCC(C)O)C(C)(C)C(C)(C)CC(C)(C(=O)OC[Si](OC)(OC)OC)C(C)(C)C
• InChI: InChI=1S/C58H114NO16PSi/c1-31-70-44(62)57(23,39-50(11,12)52(15,16)56(22,37-47(3,4)5)45(63)71-34-35-75-76(65,66)74-33-32-59(25,26)27)54(19,20)51(13,14)40-58(24,46(64)72-36-42(2)60)53(17,18)49(9,10)38-55(21,48(6,7)8)43(61)73-41-77(67-28,68-29)69-30/h42,60H,31-41H2,1-30H3/p+1
• InChIKey: CUHINNXYRBYLLZ-UHFFFAOYSA-O
• XLogP: 11.65
• TPSA: 208.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.61
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-(2,2-dimethylpropyl)-6-ethoxycarbonyl-10-(2-hydroxypropoxycarbonyl)-2,3,3,4,4,6,7,7,8,8,10,11,11,12,12,14,15,15-octadecamethyl-14-(trimethoxysilylmethoxycarbonyl)hexadecanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[2-[2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-10-(2-hydroxypropoxycarbonyl)-2,3,3,4,4,6,7,7,8,8,10,11,11,12,12,14,15,15-octadecamethyl-14-(trimethoxysilylmethoxycarbonyl)hexadecanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 91261042) is 2-[2-[2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-10-(2-hydroxypropoxycarbonyl)-2,3,3,4,4,6,7,7,8,8,10,11,11,12,12,14,15,15-octadecamethyl-14-(trimethoxysilylmethoxycarbonyl)hexadecanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[2-[2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-10-(2-hydroxypropoxycarbonyl)-2,3,3,4,4,6,7,7,8,8,10,11,11,12,12,14,15,15-octadecamethyl-14-(trimethoxysilylmethoxycarbonyl)hexadecanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[2-[2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-10-(2-hydroxypropoxycarbonyl)-2,3,3,4,4,6,7,7,8,8,10,11,11,12,12,14,15,15-octadecamethyl-14-(trimethoxysilylmethoxycarbonyl)hexadecanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCOC(=O)C(C)(CC(C)(C)C(C)(C)C(C)(CC(C)(C)C)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)C(C)(C)C(C)(C)CC(C)(C(=O)OCC(C)O)C(C)(C)C(C)(C)CC(C)(C(=O)OC[Si](OC)(OC)OC)C(C)(C)C.

What is the InChIKey of 2-[2-[2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-10-(2-hydroxypropoxycarbonyl)-2,3,3,4,4,6,7,7,8,8,10,11,11,12,12,14,15,15-octadecamethyl-14-(trimethoxysilylmethoxycarbonyl)hexadecanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is CUHINNXYRBYLLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H114NO16PSi/c1-31-70-44(62)57(23,39-50(11,12)52(15,16)56(22,37-47(3,4)5)45(63)71-34-35-75-76(65,66)74-33-32-59(25,26)27)54(19,20)51(13,14)40-58(24,46(64)72-36-42(2)60)53(17,18)49(9,10)38-55(21,48(6,7)8)43(61)73-41-77(67-28,68-29)69-30/h42,60H,31-41H2,1-30H3/p+1.

What are the key properties of 2-[2-[2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-10-(2-hydroxypropoxycarbonyl)-2,3,3,4,4,6,7,7,8,8,10,11,11,12,12,14,15,15-octadecamethyl-14-(trimethoxysilylmethoxycarbonyl)hexadecanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[2-[2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-10-(2-hydroxypropoxycarbonyl)-2,3,3,4,4,6,7,7,8,8,10,11,11,12,12,14,15,15-octadecamethyl-14-(trimethoxysilylmethoxycarbonyl)hexadecanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1141.61 g/mol, XLogP of 11.65, 33 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-10-(2-hydroxypropoxycarbonyl)-2,3,3,4,4,6,7,7,8,8,10,11,11,12,12,14,15,15-octadecamethyl-14-(trimethoxysilylmethoxycarbonyl)hexadecanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 91261042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).