2-[5-[(E)-7-hydroxy-18-oxo-18-[12-[[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]dodecylamino]octadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride

C50H96Cl2N4O9 — CID 73388866

IUPAC2-[5-[(E)-7-hydroxy-18-oxo-18-[12-[[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]dodecylamino]octadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride
SMILESCCCCCC(OC(=O)CCCC(=O)OCC[N+](C)(C)C)C(O)C/C=C/CCCCCCCC(=O)NCCCCCCCCCCCCNC(=O)CCCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C50H94N4O9.2ClH/c1-8-9-24-32-45(63-50(60)37-30-36-49(59)62-43-41-54(5,6)7)44(55)31-25-20-16-12-13-17-21-26-33-46(56)51-38-27-22-18-14-10-11-15-19-23-28-39-52-47(57)34-29-35-48(58)61-42-40-53(2,3)4;;/h20,25,44-45,55H,8-19,21-24,26-43H2,1-7H3;2*1H/b25-20+;;
InChIKeyFDDVIIDMXQVAQO-PRARKCIESA-N
MW968.24 g/mol
LogP2.50
Rot. Bonds43

About 2-[5-[(E)-7-hydroxy-18-oxo-18-[12-[[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]dodecylamino]octadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride

2-[5-[(E)-7-hydroxy-18-oxo-18-[12-[[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]dodecylamino]octadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride (PubChem CID 73388866) has the molecular formula C50H96Cl2N4O9 and a molecular weight of 968.24 g/mol. Its IUPAC name is 2-[5-[(E)-7-hydroxy-18-oxo-18-[12-[[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]dodecylamino]octadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride.

Molecular Properties

Compound Name2-[5-[(E)-7-hydroxy-18-oxo-18-[12-[[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]dodecylamino]octadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride
PubChem CID73388866
Molecular FormulaC50H96Cl2N4O9
Molecular Weight968.24 g/mol
Exact Mass966.66
IUPAC Name2-[5-[(E)-7-hydroxy-18-oxo-18-[12-[[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]dodecylamino]octadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride
SMILESCCCCCC(OC(=O)CCCC(=O)OCC[N+](C)(C)C)C(O)C/C=C/CCCCCCCC(=O)NCCCCCCCCCCCCNC(=O)CCCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C50H94N4O9.2ClH/c1-8-9-24-32-45(63-50(60)37-30-36-49(59)62-43-41-54(5,6)7)44(55)31-25-20-16-12-13-17-21-26-33-46(56)51-38-27-22-18-14-10-11-15-19-23-28-39-52-47(57)34-29-35-48(58)61-42-40-53(2,3)4;;/h20,25,44-45,55H,8-19,21-24,26-43H2,1-7H3;2*1H/b25-20+;;
InChIKeyFDDVIIDMXQVAQO-PRARKCIESA-N
XLogP2.50
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms65
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500968.24
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

2-[5-[(Z)-18-(10-acetamidodecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium;2-[5-[(Z)-7-hydroxyoctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 162220213
2-[5-[18-(12-acetamidododecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 123718095
2-[5-[7-hydroxy-18-[10-[[12-hydroxy-13-[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]oxyoctadecanoyl]amino]decylamino]-18-oxooctadecan-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride
CID 163833432
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-[18-(2-acetamidoethylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-(2-acetyloxyethyl)-dimethylazanium
CID 123933962
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-[(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
5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-methyl pentanedioate
CID 118330376
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-7-hydroxy-18-oxo-18-[12-[[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]dodecylamino]octadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride?
The IUPAC name of 2-[5-[(E)-7-hydroxy-18-oxo-18-[12-[[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]dodecylamino]octadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride (CID 73388866) is 2-[5-[(E)-7-hydroxy-18-oxo-18-[12-[[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]dodecylamino]octadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride.
What is the SMILES notation for 2-[5-[(E)-7-hydroxy-18-oxo-18-[12-[[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]dodecylamino]octadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride?
The canonical SMILES for 2-[5-[(E)-7-hydroxy-18-oxo-18-[12-[[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]dodecylamino]octadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride is CCCCCC(OC(=O)CCCC(=O)OCC[N+](C)(C)C)C(O)C/C=C/CCCCCCCC(=O)NCCCCCCCCCCCCNC(=O)CCCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-].
What is the InChIKey of 2-[5-[(E)-7-hydroxy-18-oxo-18-[12-[[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]dodecylamino]octadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride?
The InChIKey is FDDVIIDMXQVAQO-PRARKCIESA-N. The full InChI is InChI=1S/C50H94N4O9.2ClH/c1-8-9-24-32-45(63-50(60)37-30-36-49(59)62-43-41-54(5,6)7)44(55)31-25-20-16-12-13-17-21-26-33-46(56)51-38-27-22-18-14-10-11-15-19-23-28-39-52-47(57)34-29-35-48(58)61-42-40-53(2,3)4;;/h20,25,44-45,55H,8-19,21-24,26-43H2,1-7H3;2*1H/b25-20+;;.
What are the key properties of 2-[5-[(E)-7-hydroxy-18-oxo-18-[12-[[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]dodecylamino]octadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride?
2-[5-[(E)-7-hydroxy-18-oxo-18-[12-[[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]dodecylamino]octadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride has a molecular weight of 968.24 g/mol, XLogP of 2.50, 43 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-7-hydroxy-18-oxo-18-[12-[[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]dodecylamino]octadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride is sourced from PubChem (CID 73388866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).