methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silylpropyl]azanium

C50H109N4O18S3Si+ — CID 156729717

About methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silylpropyl]azanium

methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silylpropyl]azanium (PubChem CID 156729717) has the molecular formula C50H109N4O18S3Si+ and a molecular weight of 1178.72 g/mol. Its IUPAC name is methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silylpropyl]azanium.

Molecular Properties

• Compound Name: methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silylpropyl]azanium
• PubChem CID: 156729717
• Molecular Formula: C50H109N4O18S3Si+
• Molecular Weight: 1178.72 g/mol
• Exact Mass: 1177.67
• IUPAC Name: methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silylpropyl]azanium
• SMILES: CCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCC)CCC[Si](OCC(CO)(CO)NCCS(=O)(=O)O)(OCC(CO)(CO)NCCS(=O)(=O)O)OCC(CO)(CO)NCCS(=O)(=O)O
• InChI: InChI=1S/C50H108N4O18S3Si/c1-4-6-8-10-12-14-16-18-20-22-24-26-32-54(3,33-27-25-23-21-19-17-15-13-11-9-7-5-2)34-28-38-76(70-45-48(39-55,40-56)51-29-35-73(61,62)63,71-46-49(41-57,42-58)52-30-36-74(64,65)66)72-47-50(43-59,44-60)53-31-37-75(67,68)69/h51-53,55-60H,4-47H2,1-3H3,(H2-,61,62,63,64,65,66,67,68,69)/p+1
• InChIKey: DEMHYNGLWSZMDZ-UHFFFAOYSA-O
• XLogP: 3.82
• TPSA: 348.27 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 57
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.72
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silylpropyl]azanium?

The IUPAC name of methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silylpropyl]azanium (CID 156729717) is methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silylpropyl]azanium.

What is the SMILES notation for methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silylpropyl]azanium?

The canonical SMILES for methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silylpropyl]azanium is CCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCC)CCC[Si](OCC(CO)(CO)NCCS(=O)(=O)O)(OCC(CO)(CO)NCCS(=O)(=O)O)OCC(CO)(CO)NCCS(=O)(=O)O.

What is the InChIKey of methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silylpropyl]azanium?

The InChIKey is DEMHYNGLWSZMDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H108N4O18S3Si/c1-4-6-8-10-12-14-16-18-20-22-24-26-32-54(3,33-27-25-23-21-19-17-15-13-11-9-7-5-2)34-28-38-76(70-45-48(39-55,40-56)51-29-35-73(61,62)63,71-46-49(41-57,42-58)52-30-36-74(64,65)66)72-47-50(43-59,44-60)53-31-37-75(67,68)69/h51-53,55-60H,4-47H2,1-3H3,(H2-,61,62,63,64,65,66,67,68,69)/p+1.

What are the key properties of methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silylpropyl]azanium?

methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silylpropyl]azanium has a molecular weight of 1178.72 g/mol, XLogP of 3.82, 57 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silylpropyl]azanium is sourced from PubChem (CID 156729717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).