2-acetyloxyethyl-[2-[1-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-11-[10-[10,11-bis[[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy]undecanoyloxy]decoxy]-11-oxoundecan-2-yl]oxy-2-oxoethyl]-dimethylazanium

C64H118N4O20+4 — CID 73388442

IUPAC2-acetyloxyethyl-[2-[1-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-11-[10-[10,11-bis[[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy]undecanoyloxy]decoxy]-11-oxoundecan-2-yl]oxy-2-oxoethyl]-dimethylazanium
SMILESCC(=O)OCC[N+](C)(C)CC(=O)OCC(CCCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCCC(COC(=O)C[N+](C)(C)CCOC(C)=O)OC(=O)C[N+](C)(C)CCOC(C)=O)OC(=O)C[N+](C)(C)CCOC(C)=O
InChIInChI=1S/C64H118N4O20/c1-53(69)79-43-37-65(5,6)47-61(75)85-51-57(87-63(77)49-67(9,10)39-45-81-55(3)71)33-27-21-15-17-23-29-35-59(73)83-41-31-25-19-13-14-20-26-32-42-84-60(74)36-30-24-18-16-22-28-34-58(88-64(78)50-68(11,12)40-46-82-56(4)72)52-86-62(76)48-66(7,8)38-44-80-54(2)70/h57-58H,13-52H2,1-12H3/q+4
InChIKeyNNFKNMYBZJFIBB-UHFFFAOYSA-N
MW1263.66 g/mol
LogP6.90
Rot. Bonds55

About 2-acetyloxyethyl-[2-[1-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-11-[10-[10,11-bis[[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy]undecanoyloxy]decoxy]-11-oxoundecan-2-yl]oxy-2-oxoethyl]-dimethylazanium

2-acetyloxyethyl-[2-[1-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-11-[10-[10,11-bis[[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy]undecanoyloxy]decoxy]-11-oxoundecan-2-yl]oxy-2-oxoethyl]-dimethylazanium (PubChem CID 73388442) has the molecular formula C64H118N4O20+4 and a molecular weight of 1263.66 g/mol. Its IUPAC name is 2-acetyloxyethyl-[2-[1-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-11-[10-[10,11-bis[[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy]undecanoyloxy]decoxy]-11-oxoundecan-2-yl]oxy-2-oxoethyl]-dimethylazanium.

Molecular Properties

Compound Name2-acetyloxyethyl-[2-[1-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-11-[10-[10,11-bis[[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy]undecanoyloxy]decoxy]-11-oxoundecan-2-yl]oxy-2-oxoethyl]-dimethylazanium
PubChem CID73388442
Molecular FormulaC64H118N4O20+4
Molecular Weight1263.66 g/mol
Exact Mass1262.83
IUPAC Name2-acetyloxyethyl-[2-[1-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-11-[10-[10,11-bis[[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy]undecanoyloxy]decoxy]-11-oxoundecan-2-yl]oxy-2-oxoethyl]-dimethylazanium
SMILESCC(=O)OCC[N+](C)(C)CC(=O)OCC(CCCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCCC(COC(=O)C[N+](C)(C)CCOC(C)=O)OC(=O)C[N+](C)(C)CCOC(C)=O)OC(=O)C[N+](C)(C)CCOC(C)=O
InChIInChI=1S/C64H118N4O20/c1-53(69)79-43-37-65(5,6)47-61(75)85-51-57(87-63(77)49-67(9,10)39-45-81-55(3)71)33-27-21-15-17-23-29-35-59(73)83-41-31-25-19-13-14-20-26-32-42-84-60(74)36-30-24-18-16-22-28-34-58(88-64(78)50-68(11,12)40-46-82-56(4)72)52-86-62(76)48-66(7,8)38-44-80-54(2)70/h57-58H,13-52H2,1-12H3/q+4
InChIKeyNNFKNMYBZJFIBB-UHFFFAOYSA-N
XLogP6.90
TPSA263.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds55
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.66
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl-[2-[1-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-11-[10-[10,11-bis[[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy]undecanoyloxy]decoxy]-11-oxoundecan-2-yl]oxy-2-oxoethyl]-dimethylazanium?
The IUPAC name of 2-acetyloxyethyl-[2-[1-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-11-[10-[10,11-bis[[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy]undecanoyloxy]decoxy]-11-oxoundecan-2-yl]oxy-2-oxoethyl]-dimethylazanium (CID 73388442) is 2-acetyloxyethyl-[2-[1-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-11-[10-[10,11-bis[[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy]undecanoyloxy]decoxy]-11-oxoundecan-2-yl]oxy-2-oxoethyl]-dimethylazanium.
What is the SMILES notation for 2-acetyloxyethyl-[2-[1-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-11-[10-[10,11-bis[[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy]undecanoyloxy]decoxy]-11-oxoundecan-2-yl]oxy-2-oxoethyl]-dimethylazanium?
The canonical SMILES for 2-acetyloxyethyl-[2-[1-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-11-[10-[10,11-bis[[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy]undecanoyloxy]decoxy]-11-oxoundecan-2-yl]oxy-2-oxoethyl]-dimethylazanium is CC(=O)OCC[N+](C)(C)CC(=O)OCC(CCCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCCC(COC(=O)C[N+](C)(C)CCOC(C)=O)OC(=O)C[N+](C)(C)CCOC(C)=O)OC(=O)C[N+](C)(C)CCOC(C)=O.
What is the InChIKey of 2-acetyloxyethyl-[2-[1-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-11-[10-[10,11-bis[[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy]undecanoyloxy]decoxy]-11-oxoundecan-2-yl]oxy-2-oxoethyl]-dimethylazanium?
The InChIKey is NNFKNMYBZJFIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H118N4O20/c1-53(69)79-43-37-65(5,6)47-61(75)85-51-57(87-63(77)49-67(9,10)39-45-81-55(3)71)33-27-21-15-17-23-29-35-59(73)83-41-31-25-19-13-14-20-26-32-42-84-60(74)36-30-24-18-16-22-28-34-58(88-64(78)50-68(11,12)40-46-82-56(4)72)52-86-62(76)48-66(7,8)38-44-80-54(2)70/h57-58H,13-52H2,1-12H3/q+4.
What are the key properties of 2-acetyloxyethyl-[2-[1-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-11-[10-[10,11-bis[[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy]undecanoyloxy]decoxy]-11-oxoundecan-2-yl]oxy-2-oxoethyl]-dimethylazanium?
2-acetyloxyethyl-[2-[1-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-11-[10-[10,11-bis[[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy]undecanoyloxy]decoxy]-11-oxoundecan-2-yl]oxy-2-oxoethyl]-dimethylazanium has a molecular weight of 1263.66 g/mol, XLogP of 6.90, 55 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl-[2-[1-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-11-[10-[10,11-bis[[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy]undecanoyloxy]decoxy]-11-oxoundecan-2-yl]oxy-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 73388442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).