2-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl(2-sulfoethyl)amino]ethoxy]-[2-[hydroxymethyl(2-sulfonatoethyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]ethanesulfonate

C40H87N4O15S3Si- — CID 168735359

IUPAC2-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl(2-sulfoethyl)amino]ethoxy]-[2-[hydroxymethyl(2-sulfonatoethyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]ethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OCCN(CO)CCS(=O)(=O)[O-])(OCCN(CCO)CCS(=O)(=O)[O-])OCCN(CCO)CCS(=O)(=O)O
InChIInChI=1S/C40H88N4O15S3Si/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-44(2,3)30-20-39-63(59-35-25-43(40-47)28-38-62(54,55)56,57-33-23-41(21-31-45)26-36-60(48,49)50)58-34-24-42(22-32-46)27-37-61(51,52)53/h45-47H,4-40H2,1-3H3,(H2-,48,49,50,51,52,53,54,55,56)/p-1
InChIKeyNWCBKWAWIXQWJE-UHFFFAOYSA-M
MW988.44 g/mol
LogP2.52
Rot. Bonds47

About 2-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl(2-sulfoethyl)amino]ethoxy]-[2-[hydroxymethyl(2-sulfonatoethyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]ethanesulfonate

2-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl(2-sulfoethyl)amino]ethoxy]-[2-[hydroxymethyl(2-sulfonatoethyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]ethanesulfonate (PubChem CID 168735359) has the molecular formula C40H87N4O15S3Si- and a molecular weight of 988.44 g/mol. Its IUPAC name is 2-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl(2-sulfoethyl)amino]ethoxy]-[2-[hydroxymethyl(2-sulfonatoethyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]ethanesulfonate.

Molecular Properties

Compound Name2-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl(2-sulfoethyl)amino]ethoxy]-[2-[hydroxymethyl(2-sulfonatoethyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]ethanesulfonate
PubChem CID168735359
Molecular FormulaC40H87N4O15S3Si-
Molecular Weight988.44 g/mol
Exact Mass987.51
IUPAC Name2-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl(2-sulfoethyl)amino]ethoxy]-[2-[hydroxymethyl(2-sulfonatoethyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]ethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OCCN(CO)CCS(=O)(=O)[O-])(OCCN(CCO)CCS(=O)(=O)[O-])OCCN(CCO)CCS(=O)(=O)O
InChIInChI=1S/C40H88N4O15S3Si/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-44(2,3)30-20-39-63(59-35-25-43(40-47)28-38-62(54,55)56,57-33-23-41(21-31-45)26-36-60(48,49)50)58-34-24-42(22-32-46)27-37-61(51,52)53/h45-47H,4-40H2,1-3H3,(H2-,48,49,50,51,52,53,54,55,56)/p-1
InChIKeyNWCBKWAWIXQWJE-UHFFFAOYSA-M
XLogP2.52
TPSA266.87 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds47
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.44
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl(2-sulfoethyl)amino]ethoxy]-[2-[hydroxymethyl(2-sulfonatoethyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]ethanesulfonate with MolForge

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Related Compounds

3-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfonatopropyl)amino]ethoxy]-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonate
CID 167409384
2-[2-[2-[carboxylatomethyl(2-hydroxyethyl)amino]ethoxy-[2-[carboxymethyl(2-hydroxyethyl)amino]ethoxy]-[3-[didecyl(methyl)azaniumyl]propyl]silyl]oxyethyl-(2-hydroxyethyl)amino]acetate
CID 167409323
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
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
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
CID 15047029
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron
CID 101332740

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl(2-sulfoethyl)amino]ethoxy]-[2-[hydroxymethyl(2-sulfonatoethyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]ethanesulfonate?
The IUPAC name of 2-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl(2-sulfoethyl)amino]ethoxy]-[2-[hydroxymethyl(2-sulfonatoethyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]ethanesulfonate (CID 168735359) is 2-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl(2-sulfoethyl)amino]ethoxy]-[2-[hydroxymethyl(2-sulfonatoethyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]ethanesulfonate.
What is the SMILES notation for 2-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl(2-sulfoethyl)amino]ethoxy]-[2-[hydroxymethyl(2-sulfonatoethyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]ethanesulfonate?
The canonical SMILES for 2-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl(2-sulfoethyl)amino]ethoxy]-[2-[hydroxymethyl(2-sulfonatoethyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]ethanesulfonate is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OCCN(CO)CCS(=O)(=O)[O-])(OCCN(CCO)CCS(=O)(=O)[O-])OCCN(CCO)CCS(=O)(=O)O.
What is the InChIKey of 2-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl(2-sulfoethyl)amino]ethoxy]-[2-[hydroxymethyl(2-sulfonatoethyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]ethanesulfonate?
The InChIKey is NWCBKWAWIXQWJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H88N4O15S3Si/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-44(2,3)30-20-39-63(59-35-25-43(40-47)28-38-62(54,55)56,57-33-23-41(21-31-45)26-36-60(48,49)50)58-34-24-42(22-32-46)27-37-61(51,52)53/h45-47H,4-40H2,1-3H3,(H2-,48,49,50,51,52,53,54,55,56)/p-1.
What are the key properties of 2-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl(2-sulfoethyl)amino]ethoxy]-[2-[hydroxymethyl(2-sulfonatoethyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]ethanesulfonate?
2-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl(2-sulfoethyl)amino]ethoxy]-[2-[hydroxymethyl(2-sulfonatoethyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]ethanesulfonate has a molecular weight of 988.44 g/mol, XLogP of 2.52, 47 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl(2-sulfoethyl)amino]ethoxy]-[2-[hydroxymethyl(2-sulfonatoethyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]ethanesulfonate is sourced from PubChem (CID 168735359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).