2-acetyloxyethyl-[2-[(Z)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;2-acetyloxyethyl-[2-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;dichloride

C62H116Cl2N2O14 — CID 159343166

IUPAC2-acetyloxyethyl-[2-[(Z)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;2-acetyloxyethyl-[2-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;dichloride
SMILESCCCCCC(OC(=O)C[N+](C)(C)CCOC(C)=O)C(O)C/C=C\CCCCCCCC(=O)O.CCCCCCCCCCOC(=O)CCCCCCC/C=C\CC(O)C(CCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O.[Cl-].[Cl-]
InChIInChI=1S/C36H68NO7.C26H47NO7.2ClH/c1-6-8-10-11-12-17-20-24-29-43-35(40)27-23-19-16-14-13-15-18-22-25-33(39)34(26-21-9-7-2)44-36(41)31-37(4,5)28-30-42-32(3)38;1-5-6-13-17-24(34-26(32)21-27(3,4)19-20-33-22(2)28)23(29)16-14-11-9-7-8-10-12-15-18-25(30)31;;/h18,22,33-34,39H,6-17,19-21,23-31H2,1-5H3;11,14,23-24,29H,5-10,12-13,15-21H2,1-4H3;2*1H/q+1;;;/p-1/b22-18-;14-11-;;
InChIKeyHBJIVTQKIYQZFC-AWRTVVQWSA-M
MW1184.52 g/mol
LogP6.09
Rot. Bonds51

About 2-acetyloxyethyl-[2-[(Z)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;2-acetyloxyethyl-[2-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;dichloride

2-acetyloxyethyl-[2-[(Z)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;2-acetyloxyethyl-[2-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;dichloride (PubChem CID 159343166) has the molecular formula C62H116Cl2N2O14 and a molecular weight of 1184.52 g/mol. Its IUPAC name is 2-acetyloxyethyl-[2-[(Z)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;2-acetyloxyethyl-[2-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;dichloride.

Molecular Properties

Compound Name2-acetyloxyethyl-[2-[(Z)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;2-acetyloxyethyl-[2-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;dichloride
PubChem CID159343166
Molecular FormulaC62H116Cl2N2O14
Molecular Weight1184.52 g/mol
Exact Mass1182.78
IUPAC Name2-acetyloxyethyl-[2-[(Z)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;2-acetyloxyethyl-[2-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;dichloride
SMILESCCCCCC(OC(=O)C[N+](C)(C)CCOC(C)=O)C(O)C/C=C\CCCCCCCC(=O)O.CCCCCCCCCCOC(=O)CCCCCCC/C=C\CC(O)C(CCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O.[Cl-].[Cl-]
InChIInChI=1S/C36H68NO7.C26H47NO7.2ClH/c1-6-8-10-11-12-17-20-24-29-43-35(40)27-23-19-16-14-13-15-18-22-25-33(39)34(26-21-9-7-2)44-36(41)31-37(4,5)28-30-42-32(3)38;1-5-6-13-17-24(34-26(32)21-27(3,4)19-20-33-22(2)28)23(29)16-14-11-9-7-8-10-12-15-18-25(30)31;;/h18,22,33-34,39H,6-17,19-21,23-31H2,1-5H3;11,14,23-24,29H,5-10,12-13,15-21H2,1-4H3;2*1H/q+1;;;/p-1/b22-18-;14-11-;;
InChIKeyHBJIVTQKIYQZFC-AWRTVVQWSA-M
XLogP6.09
TPSA209.26 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds51
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.52
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-acetyloxyethyl-[2-[(Z)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;2-acetyloxyethyl-[2-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;dichloride with MolForge

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Related Compounds

2-acetyloxyethyl-[2-[(Z)-18-[8-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyoctoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride
CID 73389198
2-acetyloxyethyl-[2-(18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl)oxy-2-oxoethyl]-dimethylazanium
CID 123895854
2-acetyloxyethyl-[2-[7-hydroxy-18-(6-octanoyloxyhexoxy)-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium
CID 118013071
2-acetyloxyethyl-[2-[(Z)-18-[2-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;chloride;hydrochloride
CID 157442026
2-acetyloxyethyl-[2-[18-[2-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium
CID 123342569
2-acetyloxyethyl-[2-[18-[10-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadecanoyl]oxydecoxy]-7-hydroxy-18-oxooctadecan-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride
CID 73389027
2-acetyloxyethyl-[2-[18-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium
CID 118351279
2-acetyloxyethyl-[2-[18-[10-[10-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-9-hydroxyoctadecanoyl]oxydecoxy]-10-hydroxy-18-oxooctadecan-9-yl]oxy-2-oxoethyl]-dimethylazanium
CID 118032784
[2-[18-(2-acetamidoethylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-(2-acetyloxyethyl)-dimethylazanium
CID 123933962
2-[5-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 118330380
2-acetyloxyethyl-[10-[[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]decylcarbamoyl]-dimethylazanium dichloride
CID 159008497
2-acetyloxyethyl-[2-[(Z)-18-[2-[[(Z)-13-[2-(2-acetyloxyethylamino)acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]ethylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium
CID 118330370

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl-[2-[(Z)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;2-acetyloxyethyl-[2-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;dichloride?
The IUPAC name of 2-acetyloxyethyl-[2-[(Z)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;2-acetyloxyethyl-[2-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;dichloride (CID 159343166) is 2-acetyloxyethyl-[2-[(Z)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;2-acetyloxyethyl-[2-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;dichloride.
What is the SMILES notation for 2-acetyloxyethyl-[2-[(Z)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;2-acetyloxyethyl-[2-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;dichloride?
The canonical SMILES for 2-acetyloxyethyl-[2-[(Z)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;2-acetyloxyethyl-[2-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;dichloride is CCCCCC(OC(=O)C[N+](C)(C)CCOC(C)=O)C(O)C/C=C\CCCCCCCC(=O)O.CCCCCCCCCCOC(=O)CCCCCCC/C=C\CC(O)C(CCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O.[Cl-].[Cl-].
What is the InChIKey of 2-acetyloxyethyl-[2-[(Z)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;2-acetyloxyethyl-[2-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;dichloride?
The InChIKey is HBJIVTQKIYQZFC-AWRTVVQWSA-M. The full InChI is InChI=1S/C36H68NO7.C26H47NO7.2ClH/c1-6-8-10-11-12-17-20-24-29-43-35(40)27-23-19-16-14-13-15-18-22-25-33(39)34(26-21-9-7-2)44-36(41)31-37(4,5)28-30-42-32(3)38;1-5-6-13-17-24(34-26(32)21-27(3,4)19-20-33-22(2)28)23(29)16-14-11-9-7-8-10-12-15-18-25(30)31;;/h18,22,33-34,39H,6-17,19-21,23-31H2,1-5H3;11,14,23-24,29H,5-10,12-13,15-21H2,1-4H3;2*1H/q+1;;;/p-1/b22-18-;14-11-;;.
What are the key properties of 2-acetyloxyethyl-[2-[(Z)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;2-acetyloxyethyl-[2-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;dichloride?
2-acetyloxyethyl-[2-[(Z)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;2-acetyloxyethyl-[2-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;dichloride has a molecular weight of 1184.52 g/mol, XLogP of 6.09, 51 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl-[2-[(Z)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;2-acetyloxyethyl-[2-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;dichloride is sourced from PubChem (CID 159343166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).