2-[[1-[3-[dihexyl(methyl)azaniumyl]propyl-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate

C34H75N4O18S3Si- — CID 169065789

IUPAC2-[[1-[3-[dihexyl(methyl)azaniumyl]propyl-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate
SMILESCCCCCC[N+](C)(CCCCCC)CCC[Si](OCC(CO)(CO)NCCS(=O)(=O)[O-])(OCC(CO)(CO)NCCS(=O)(=O)[O-])OCC(CO)(CO)NCCS(=O)(=O)O
InChIInChI=1S/C34H76N4O18S3Si/c1-4-6-8-10-16-38(3,17-11-9-7-5-2)18-12-22-60(54-29-32(23-39,24-40)35-13-19-57(45,46)47,55-30-33(25-41,26-42)36-14-20-58(48,49)50)56-31-34(27-43,28-44)37-15-21-59(51,52)53/h35-37,39-44H,4-31H2,1-3H3,(H2-,45,46,47,48,49,50,51,52,53)/p-1
InChIKeyBWSJMCBMJBVOSC-UHFFFAOYSA-M
MW952.27 g/mol
LogP-3.11
Rot. Bonds41

About 2-[[1-[3-[dihexyl(methyl)azaniumyl]propyl-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate

2-[[1-[3-[dihexyl(methyl)azaniumyl]propyl-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate (PubChem CID 169065789) has the molecular formula C34H75N4O18S3Si- and a molecular weight of 952.27 g/mol. Its IUPAC name is 2-[[1-[3-[dihexyl(methyl)azaniumyl]propyl-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate.

Molecular Properties

Compound Name2-[[1-[3-[dihexyl(methyl)azaniumyl]propyl-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate
PubChem CID169065789
Molecular FormulaC34H75N4O18S3Si-
Molecular Weight952.27 g/mol
Exact Mass951.40
IUPAC Name2-[[1-[3-[dihexyl(methyl)azaniumyl]propyl-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate
SMILESCCCCCC[N+](C)(CCCCCC)CCC[Si](OCC(CO)(CO)NCCS(=O)(=O)[O-])(OCC(CO)(CO)NCCS(=O)(=O)[O-])OCC(CO)(CO)NCCS(=O)(=O)O
InChIInChI=1S/C34H76N4O18S3Si/c1-4-6-8-10-16-38(3,17-11-9-7-5-2)18-12-22-60(54-29-32(23-39,24-40)35-13-19-57(45,46)47,55-30-33(25-41,26-42)36-14-20-58(48,49)50)56-31-34(27-43,28-44)37-15-21-59(51,52)53/h35-37,39-44H,4-31H2,1-3H3,(H2-,45,46,47,48,49,50,51,52,53)/p-1
InChIKeyBWSJMCBMJBVOSC-UHFFFAOYSA-M
XLogP-3.11
TPSA353.93 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds41
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.27
LogP ≤ 5-3.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

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'}

Analyze 2-[[1-[3-[dihexyl(methyl)azaniumyl]propyl-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-[dihexyl(methyl)azaniumyl]propyl-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate?
The IUPAC name of 2-[[1-[3-[dihexyl(methyl)azaniumyl]propyl-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate (CID 169065789) is 2-[[1-[3-[dihexyl(methyl)azaniumyl]propyl-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate.
What is the SMILES notation for 2-[[1-[3-[dihexyl(methyl)azaniumyl]propyl-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate?
The canonical SMILES for 2-[[1-[3-[dihexyl(methyl)azaniumyl]propyl-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate is CCCCCC[N+](C)(CCCCCC)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-[dihexyl(methyl)azaniumyl]propyl-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate?
The InChIKey is BWSJMCBMJBVOSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H76N4O18S3Si/c1-4-6-8-10-16-38(3,17-11-9-7-5-2)18-12-22-60(54-29-32(23-39,24-40)35-13-19-57(45,46)47,55-30-33(25-41,26-42)36-14-20-58(48,49)50)56-31-34(27-43,28-44)37-15-21-59(51,52)53/h35-37,39-44H,4-31H2,1-3H3,(H2-,45,46,47,48,49,50,51,52,53)/p-1.
What are the key properties of 2-[[1-[3-[dihexyl(methyl)azaniumyl]propyl-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate?
2-[[1-[3-[dihexyl(methyl)azaniumyl]propyl-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate has a molecular weight of 952.27 g/mol, XLogP of -3.11, 41 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-[dihexyl(methyl)azaniumyl]propyl-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate is sourced from PubChem (CID 169065789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).