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

C42H85N4O12Si- — CID 167409323

IUPAC2-[2-[2-[carboxylatomethyl(2-hydroxyethyl)amino]ethoxy-[2-[carboxymethyl(2-hydroxyethyl)amino]ethoxy]-[3-[didecyl(methyl)azaniumyl]propyl]silyl]oxyethyl-(2-hydroxyethyl)amino]acetate
SMILESCCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OCCN(CCO)CC(=O)[O-])(OCCN(CCO)CC(=O)[O-])OCCN(CCO)CC(=O)O
InChIInChI=1S/C42H86N4O12Si/c1-4-6-8-10-12-14-16-18-27-46(3,28-19-17-15-13-11-9-7-5-2)29-20-36-59(56-33-24-43(21-30-47)37-40(50)51,57-34-25-44(22-31-48)38-41(52)53)58-35-26-45(23-32-49)39-42(54)55/h47-49H,4-39H2,1-3H3,(H2-,50,51,52,53,54,55)/p-1
InChIKeyRPMWANPTQJKXFT-UHFFFAOYSA-M
MW866.24 g/mol
LogP1.56
Rot. Bonds46

About 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

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 (PubChem CID 167409323) has the molecular formula C42H85N4O12Si- and a molecular weight of 866.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[2-[2-[carboxylatomethyl(2-hydroxyethyl)amino]ethoxy-[2-[carboxymethyl(2-hydroxyethyl)amino]ethoxy]-[3-[didecyl(methyl)azaniumyl]propyl]silyl]oxyethyl-(2-hydroxyethyl)amino]acetate
PubChem CID167409323
Molecular FormulaC42H85N4O12Si-
Molecular Weight866.24 g/mol
Exact Mass865.59
IUPAC Name2-[2-[2-[carboxylatomethyl(2-hydroxyethyl)amino]ethoxy-[2-[carboxymethyl(2-hydroxyethyl)amino]ethoxy]-[3-[didecyl(methyl)azaniumyl]propyl]silyl]oxyethyl-(2-hydroxyethyl)amino]acetate
SMILESCCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OCCN(CCO)CC(=O)[O-])(OCCN(CCO)CC(=O)[O-])OCCN(CCO)CC(=O)O
InChIInChI=1S/C42H86N4O12Si/c1-4-6-8-10-12-14-16-18-27-46(3,28-19-17-15-13-11-9-7-5-2)29-20-36-59(56-33-24-43(21-30-47)37-40(50)51,57-34-25-44(22-31-48)38-41(52)53)58-35-26-45(23-32-49)39-42(54)55/h47-49H,4-39H2,1-3H3,(H2-,50,51,52,53,54,55)/p-1
InChIKeyRPMWANPTQJKXFT-UHFFFAOYSA-M
XLogP1.56
TPSA215.66 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds46
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.24
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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'}

Analyze 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 with MolForge

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Related Compounds

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
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
dodecyl-dimethyl-(3-tripropoxysilylpropyl)azanium;methyl-di(tridecyl)-(3-tripropoxysilylpropyl)azanium;dichloride
CID 157331339
propanoate;triheptyl(methyl)azanium
CID 139992270
trisodium;tris(2-[carboxymethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]ethyl]amino]acetate)
CID 173437538
2-[2-hydroxyethyl(4-oxopentadecyl)amino]acetic acid
CID 58572256
lithium 2-[di(tridecyl)amino]acetate
CID 101313614
lithium 2-[di(tetradecyl)amino]acetate
CID 101313618
potassium 2-[di(tridecyl)amino]acetate
CID 101313616
lithium 2-(dioctadecylamino)acetate
CID 101313636
sodium 2-[2-hydroxyethyl-[2-(octadecanoylamino)ethyl]amino]acetate
CID 23668680
sodium 2-[2-hydroxyethyl-[2-(undecanoylamino)ethyl]amino]acetate
CID 141154076

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OCCN(CCO)CC(=O)[O-])(OCCN(CCO)CC(=O)[O-])OCCN(CCO)CC(=O)O.
What is the InChIKey of 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?
The InChIKey is RPMWANPTQJKXFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H86N4O12Si/c1-4-6-8-10-12-14-16-18-27-46(3,28-19-17-15-13-11-9-7-5-2)29-20-36-59(56-33-24-43(21-30-47)37-40(50)51,57-34-25-44(22-31-48)38-41(52)53)58-35-26-45(23-32-49)39-42(54)55/h47-49H,4-39H2,1-3H3,(H2-,50,51,52,53,54,55)/p-1.
What are the key properties of 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?
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 has a molecular weight of 866.24 g/mol, XLogP of 1.56, 46 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167409323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).