2-[2-(2-carboxyethoxy)ethoxy]ethyl-dimethyl-[2-[3-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]propylsulfonylamino]propylsulfonylamino]ethyl]azanium;hydrogen carbonate

C49H95N5O17S2 — CID 156629627

About 2-[2-(2-carboxyethoxy)ethoxy]ethyl-dimethyl-[2-[3-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]propylsulfonylamino]propylsulfonylamino]ethyl]azanium;hydrogen carbonate

2-[2-(2-carboxyethoxy)ethoxy]ethyl-dimethyl-[2-[3-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]propylsulfonylamino]propylsulfonylamino]ethyl]azanium;hydrogen carbonate (PubChem CID 156629627) has the molecular formula C49H95N5O17S2 and a molecular weight of 1090.45 g/mol. Its IUPAC name is 2-[2-(2-carboxyethoxy)ethoxy]ethyl-dimethyl-[2-[3-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]propylsulfonylamino]propylsulfonylamino]ethyl]azanium;hydrogen carbonate.

Molecular Properties

• Compound Name: 2-[2-(2-carboxyethoxy)ethoxy]ethyl-dimethyl-[2-[3-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]propylsulfonylamino]propylsulfonylamino]ethyl]azanium;hydrogen carbonate
• PubChem CID: 156629627
• Molecular Formula: C49H95N5O17S2
• Molecular Weight: 1090.45 g/mol
• Exact Mass: 1089.62
• IUPAC Name: 2-[2-(2-carboxyethoxy)ethoxy]ethyl-dimethyl-[2-[3-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]propylsulfonylamino]propylsulfonylamino]ethyl]azanium;hydrogen carbonate
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCS(=O)(=O)NCCCS(=O)(=O)NCC[N+](C)(C)CCOCCOCCC(=O)O)C(=O)OC(C)(C)C.O=C([O-])O
• InChI: InChI=1S/C48H93N5O14S2.CH2O3/c1-47(2,3)66-45(58)26-22-20-18-16-14-12-10-9-11-13-15-17-19-21-25-43(55)52-41(46(59)67-48(4,5)6)27-28-42(54)49-30-23-39-68(60,61)50-31-24-40-69(62,63)51-32-33-53(7,8)34-36-65-38-37-64-35-29-44(56)57;2-1(3)4/h41,50-51H,9-40H2,1-8H3,(H2-,49,52,54,55,56,57);(H2,2,3,4)/t41-;/m0./s1
• InChIKey: TWIYPFFMLWZDSP-YZNDQDBRSA-N
• XLogP: 4.38
• TPSA: 319.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 44
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.45
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carboxyethoxy)ethoxy]ethyl-dimethyl-[2-[3-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]propylsulfonylamino]propylsulfonylamino]ethyl]azanium;hydrogen carbonate?

The IUPAC name of 2-[2-(2-carboxyethoxy)ethoxy]ethyl-dimethyl-[2-[3-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]propylsulfonylamino]propylsulfonylamino]ethyl]azanium;hydrogen carbonate (CID 156629627) is 2-[2-(2-carboxyethoxy)ethoxy]ethyl-dimethyl-[2-[3-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]propylsulfonylamino]propylsulfonylamino]ethyl]azanium;hydrogen carbonate.

What is the SMILES notation for 2-[2-(2-carboxyethoxy)ethoxy]ethyl-dimethyl-[2-[3-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]propylsulfonylamino]propylsulfonylamino]ethyl]azanium;hydrogen carbonate?

The canonical SMILES for 2-[2-(2-carboxyethoxy)ethoxy]ethyl-dimethyl-[2-[3-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]propylsulfonylamino]propylsulfonylamino]ethyl]azanium;hydrogen carbonate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCS(=O)(=O)NCCCS(=O)(=O)NCC[N+](C)(C)CCOCCOCCC(=O)O)C(=O)OC(C)(C)C.O=C([O-])O.

What is the InChIKey of 2-[2-(2-carboxyethoxy)ethoxy]ethyl-dimethyl-[2-[3-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]propylsulfonylamino]propylsulfonylamino]ethyl]azanium;hydrogen carbonate?

The InChIKey is TWIYPFFMLWZDSP-YZNDQDBRSA-N. The full InChI is InChI=1S/C48H93N5O14S2.CH2O3/c1-47(2,3)66-45(58)26-22-20-18-16-14-12-10-9-11-13-15-17-19-21-25-43(55)52-41(46(59)67-48(4,5)6)27-28-42(54)49-30-23-39-68(60,61)50-31-24-40-69(62,63)51-32-33-53(7,8)34-36-65-38-37-64-35-29-44(56)57;2-1(3)4/h41,50-51H,9-40H2,1-8H3,(H2-,49,52,54,55,56,57);(H2,2,3,4)/t41-;/m0./s1.

What are the key properties of 2-[2-(2-carboxyethoxy)ethoxy]ethyl-dimethyl-[2-[3-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]propylsulfonylamino]propylsulfonylamino]ethyl]azanium;hydrogen carbonate?

2-[2-(2-carboxyethoxy)ethoxy]ethyl-dimethyl-[2-[3-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]propylsulfonylamino]propylsulfonylamino]ethyl]azanium;hydrogen carbonate has a molecular weight of 1090.45 g/mol, XLogP of 4.38, 44 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-carboxyethoxy)ethoxy]ethyl-dimethyl-[2-[3-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]propylsulfonylamino]propylsulfonylamino]ethyl]azanium;hydrogen carbonate is sourced from PubChem (CID 156629627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).