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

C66H128Cl2N4O12 — CID 163833432

IUPAC2-[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
SMILESCCCCCC(OC(=O)CCCC(=O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCC(=O)NCCCCCCCCCCNC(=O)CCCCCCCCCCC(O)C(CCCCC)OC(=O)CCCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C66H126N4O12.2ClH/c1-9-11-31-43-59(81-65(77)49-39-47-63(75)79-55-53-69(3,4)5)57(71)41-33-25-19-13-15-21-27-35-45-61(73)67-51-37-29-23-17-18-24-30-38-52-68-62(74)46-36-28-22-16-14-20-26-34-42-58(72)60(44-32-12-10-2)82-66(78)50-40-48-64(76)80-56-54-70(6,7)8;;/h57-60,71-72H,9-56H2,1-8H3;2*1H
InChIKeyBHTWODFBOOCEMK-UHFFFAOYSA-N
MW1240.67 g/mol
LogP6.70
Rot. Bonds59

About 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

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 (PubChem CID 163833432) has the molecular formula C66H128Cl2N4O12 and a molecular weight of 1240.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID163833432
Molecular FormulaC66H128Cl2N4O12
Molecular Weight1240.67 g/mol
Exact Mass1238.89
IUPAC Name2-[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
SMILESCCCCCC(OC(=O)CCCC(=O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCC(=O)NCCCCCCCCCCNC(=O)CCCCCCCCCCC(O)C(CCCCC)OC(=O)CCCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C66H126N4O12.2ClH/c1-9-11-31-43-59(81-65(77)49-39-47-63(75)79-55-53-69(3,4)5)57(71)41-33-25-19-13-15-21-27-35-45-61(73)67-51-37-29-23-17-18-24-30-38-52-68-62(74)46-36-28-22-16-14-20-26-34-42-58(72)60(44-32-12-10-2)82-66(78)50-40-48-64(76)80-56-54-70(6,7)8;;/h57-60,71-72H,9-56H2,1-8H3;2*1H
InChIKeyBHTWODFBOOCEMK-UHFFFAOYSA-N
XLogP6.70
TPSA203.86 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds59
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001240.67
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}

Analyze 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 with MolForge

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Related Compounds

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
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
propyl 5-[[(12-hydroxy-13-propanoyloxyoctadecanoyl)amino]methylamino]-5-oxopentanoate
CID 167643844
5-O-[7-hydroxy-12-[[(6-hydroxy-7-propanoyloxydodecanoyl)amino]methylamino]-12-oxododecan-6-yl] 1-O-propyl pentanedioate
CID 118032760
2-[5-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 118330380
15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
[18-[9-[10-(8,9-dihydroxyheptadecanoyloxy)-9-(9,10-dihydroxyoctadecanoyloxy)octadecanoyl]oxy-1-oxo-1-(2-sulfanylethylamino)heptadecan-8-yl]oxy-10-(9,10-dihydroxyoctadecanoyloxy)-18-oxooctadecan-9-yl] 9,10-dihydroxyoctadecanoate
CID 52931922
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
[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746
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
3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate
CID 118013041

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC(OC(=O)CCCC(=O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCC(=O)NCCCCCCCCCCNC(=O)CCCCCCCCCCC(O)C(CCCCC)OC(=O)CCCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-].
What is the InChIKey of 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?
The InChIKey is BHTWODFBOOCEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H126N4O12.2ClH/c1-9-11-31-43-59(81-65(77)49-39-47-63(75)79-55-53-69(3,4)5)57(71)41-33-25-19-13-15-21-27-35-45-61(73)67-51-37-29-23-17-18-24-30-38-52-68-62(74)46-36-28-22-16-14-20-26-34-42-58(72)60(44-32-12-10-2)82-66(78)50-40-48-64(76)80-56-54-70(6,7)8;;/h57-60,71-72H,9-56H2,1-8H3;2*1H.
What are the key properties of 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?
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 has a molecular weight of 1240.67 g/mol, XLogP of 6.70, 59 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163833432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).