2-[[1,3-dihydroxy-2-[[[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]-[3-[methyl-di(tetradecyl)azaniumyl]propyl]silyl]oxymethyl]propan-2-yl]amino]ethanesulfonate

C50H107N4O18S3Si- — CID 169065715

About 2-[[1,3-dihydroxy-2-[[[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]-[3-[methyl-di(tetradecyl)azaniumyl]propyl]silyl]oxymethyl]propan-2-yl]amino]ethanesulfonate

2-[[1,3-dihydroxy-2-[[[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]-[3-[methyl-di(tetradecyl)azaniumyl]propyl]silyl]oxymethyl]propan-2-yl]amino]ethanesulfonate (PubChem CID 169065715) has the molecular formula C50H107N4O18S3Si- and a molecular weight of 1176.70 g/mol. Its IUPAC name is 2-[[1,3-dihydroxy-2-[[[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]-[3-[methyl-di(tetradecyl)azaniumyl]propyl]silyl]oxymethyl]propan-2-yl]amino]ethanesulfonate.

Molecular Properties

• Compound Name: 2-[[1,3-dihydroxy-2-[[[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]-[3-[methyl-di(tetradecyl)azaniumyl]propyl]silyl]oxymethyl]propan-2-yl]amino]ethanesulfonate
• PubChem CID: 169065715
• Molecular Formula: C50H107N4O18S3Si-
• Molecular Weight: 1176.70 g/mol
• Exact Mass: 1175.65
• IUPAC Name: 2-[[1,3-dihydroxy-2-[[[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]-[3-[methyl-di(tetradecyl)azaniumyl]propyl]silyl]oxymethyl]propan-2-yl]amino]ethanesulfonate
• 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-M
• XLogP: 3.13
• TPSA: 353.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 57
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.70
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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 2-[[1,3-dihydroxy-2-[[[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]-[3-[methyl-di(tetradecyl)azaniumyl]propyl]silyl]oxymethyl]propan-2-yl]amino]ethanesulfonate?

The IUPAC name of 2-[[1,3-dihydroxy-2-[[[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]-[3-[methyl-di(tetradecyl)azaniumyl]propyl]silyl]oxymethyl]propan-2-yl]amino]ethanesulfonate (CID 169065715) is 2-[[1,3-dihydroxy-2-[[[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]-[3-[methyl-di(tetradecyl)azaniumyl]propyl]silyl]oxymethyl]propan-2-yl]amino]ethanesulfonate.

What is the SMILES notation for 2-[[1,3-dihydroxy-2-[[[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]-[3-[methyl-di(tetradecyl)azaniumyl]propyl]silyl]oxymethyl]propan-2-yl]amino]ethanesulfonate?

The canonical SMILES for 2-[[1,3-dihydroxy-2-[[[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]-[3-[methyl-di(tetradecyl)azaniumyl]propyl]silyl]oxymethyl]propan-2-yl]amino]ethanesulfonate 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 2-[[1,3-dihydroxy-2-[[[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]-[3-[methyl-di(tetradecyl)azaniumyl]propyl]silyl]oxymethyl]propan-2-yl]amino]ethanesulfonate?

The InChIKey is DEMHYNGLWSZMDZ-UHFFFAOYSA-M. 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 2-[[1,3-dihydroxy-2-[[[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]-[3-[methyl-di(tetradecyl)azaniumyl]propyl]silyl]oxymethyl]propan-2-yl]amino]ethanesulfonate?

2-[[1,3-dihydroxy-2-[[[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]-[3-[methyl-di(tetradecyl)azaniumyl]propyl]silyl]oxymethyl]propan-2-yl]amino]ethanesulfonate has a molecular weight of 1176.70 g/mol, XLogP of 3.13, 57 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1,3-dihydroxy-2-[[[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]-[3-[methyl-di(tetradecyl)azaniumyl]propyl]silyl]oxymethyl]propan-2-yl]amino]ethanesulfonate is sourced from PubChem (CID 169065715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).