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

C42H92N4O18S3Si — CID 168735361

IUPAC2-[[1-[3-[didecyl(methyl)azaniumyl]propyl-bis[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate
SMILESCCCCCCCCCC[N+](C)(CCCCCCCCCC)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/C42H92N4O18S3Si/c1-4-6-8-10-12-14-16-18-24-46(3,25-19-17-15-13-11-9-7-5-2)26-20-30-68(62-37-40(31-47,32-48)43-21-27-65(53,54)55,63-38-41(33-49,34-50)44-22-28-66(56,57)58)64-39-42(35-51,36-52)45-23-29-67(59,60)61/h43-45,47-52H,4-39H2,1-3H3,(H2-,53,54,55,56,57,58,59,60,61)
InChIKeyBTNFXFZAVZENLC-UHFFFAOYSA-N
MW1065.49 g/mol
LogP0.35
Rot. Bonds49

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

2-[[1-[3-[didecyl(methyl)azaniumyl]propyl-bis[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate (PubChem CID 168735361) has the molecular formula C42H92N4O18S3Si and a molecular weight of 1065.49 g/mol. Its IUPAC name is 2-[[1-[3-[didecyl(methyl)azaniumyl]propyl-bis[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate.

Molecular Properties

Compound Name2-[[1-[3-[didecyl(methyl)azaniumyl]propyl-bis[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate
PubChem CID168735361
Molecular FormulaC42H92N4O18S3Si
Molecular Weight1065.49 g/mol
Exact Mass1064.53
IUPAC Name2-[[1-[3-[didecyl(methyl)azaniumyl]propyl-bis[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate
SMILESCCCCCCCCCC[N+](C)(CCCCCCCCCC)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/C42H92N4O18S3Si/c1-4-6-8-10-12-14-16-18-24-46(3,25-19-17-15-13-11-9-7-5-2)26-20-30-68(62-37-40(31-47,32-48)43-21-27-65(53,54)55,63-38-41(33-49,34-50)44-22-28-66(56,57)58)64-39-42(35-51,36-52)45-23-29-67(59,60)61/h43-45,47-52H,4-39H2,1-3H3,(H2-,53,54,55,56,57,58,59,60,61)
InChIKeyBTNFXFZAVZENLC-UHFFFAOYSA-N
XLogP0.35
TPSA351.10 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds49
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.49
LogP ≤ 50.35
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

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-[didecyl(methyl)azaniumyl]propyl-bis[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate with MolForge

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Related Compounds

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
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
methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silylpropyl]azanium
CID 156729717
3-[[1-[3-[diheptyl(methyl)azaniumyl]propyl-dihydroxysilyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonate
CID 177092003
decyl-methyl-octadecyl-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-[(2-hydroxy-3-sulfopropyl)amino]propoxy]silylpropyl]azanium
CID 169065730
methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(octadecanoylamino)propoxy]silylpropyl]azanium
CID 167409300
didecyl-methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]azanium
CID 156729716
methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-di(undecyl)azanium
CID 167409372
methyl-di(nonyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(octadecanoylamino)propoxy]silylpropyl]azanium
CID 167409340
didecyl-[3-[2,2-dimethylbutoxy-bis(3-hydroxy-2,2-dimethylpropoxy)silyl]propyl]-methylazanium
CID 171717064
dimethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-undecylazanium
CID 167409218
propane-1-sulfonate;trihexyl(methyl)azanium
CID 87092948

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-[didecyl(methyl)azaniumyl]propyl-bis[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate?
The IUPAC name of 2-[[1-[3-[didecyl(methyl)azaniumyl]propyl-bis[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate (CID 168735361) is 2-[[1-[3-[didecyl(methyl)azaniumyl]propyl-bis[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate.
What is the SMILES notation for 2-[[1-[3-[didecyl(methyl)azaniumyl]propyl-bis[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate?
The canonical SMILES for 2-[[1-[3-[didecyl(methyl)azaniumyl]propyl-bis[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate is CCCCCCCCCC[N+](C)(CCCCCCCCCC)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-[didecyl(methyl)azaniumyl]propyl-bis[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate?
The InChIKey is BTNFXFZAVZENLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H92N4O18S3Si/c1-4-6-8-10-12-14-16-18-24-46(3,25-19-17-15-13-11-9-7-5-2)26-20-30-68(62-37-40(31-47,32-48)43-21-27-65(53,54)55,63-38-41(33-49,34-50)44-22-28-66(56,57)58)64-39-42(35-51,36-52)45-23-29-67(59,60)61/h43-45,47-52H,4-39H2,1-3H3,(H2-,53,54,55,56,57,58,59,60,61).
What are the key properties of 2-[[1-[3-[didecyl(methyl)azaniumyl]propyl-bis[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate?
2-[[1-[3-[didecyl(methyl)azaniumyl]propyl-bis[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate has a molecular weight of 1065.49 g/mol, XLogP of 0.35, 49 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-[didecyl(methyl)azaniumyl]propyl-bis[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate is sourced from PubChem (CID 168735361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).