3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium;methane

C53H113N4+3 — CID 158667378

IUPAC3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium;methane
SMILESC.CCCCCCCCC=CCCCCCCCC[N+](C)(CCC[N+](C)(C)C)CC[N+](C)(CCCCCCCC/C=C\CCCCCCCC)CCCN(C)CC
InChIInChI=1S/C52H109N4.CH4/c1-10-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47-55(8,49-43-45-53(4)12-3)51-52-56(9,50-44-46-54(5,6)7)48-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-11-2;/h25-28H,10-24,29-52H2,1-9H3;1H4/q+3;/b27-25-,28-26?;
InChIKeyCBTCURXKLRNNEZ-SGJRNQJHSA-N
MW806.51 g/mol
LogP15.03
Rot. Bonds44

About 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium;methane

3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium;methane (PubChem CID 158667378) has the molecular formula C53H113N4+3 and a molecular weight of 806.51 g/mol. Its IUPAC name is 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium;methane.

Molecular Properties

Compound Name3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium;methane
PubChem CID158667378
Molecular FormulaC53H113N4+3
Molecular Weight806.51 g/mol
Exact Mass805.89
IUPAC Name3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium;methane
SMILESC.CCCCCCCCC=CCCCCCCCC[N+](C)(CCC[N+](C)(C)C)CC[N+](C)(CCCCCCCC/C=C\CCCCCCCC)CCCN(C)CC
InChIInChI=1S/C52H109N4.CH4/c1-10-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47-55(8,49-43-45-53(4)12-3)51-52-56(9,50-44-46-54(5,6)7)48-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-11-2;/h25-28H,10-24,29-52H2,1-9H3;1H4/q+3;/b27-25-,28-26?;
InChIKeyCBTCURXKLRNNEZ-SGJRNQJHSA-N
XLogP15.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.51
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium;methane with MolForge

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Related Compounds

4-(dimethylamino)butyl-methyl-[2-[methyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(E)-octadec-9-enyl]azanium
CID 88917827
trimethyl-[(E)-octadec-9-enyl]azanium hydroxide
CID 87880829
trimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride
CID 71587378
2-hydroxyethyl-bis(icos-9-enyl)-methylazanium
CID 173220968
bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium
CID 6912877
diethyl-methyl-[(Z)-octadec-9-enyl]azanium chloride
CID 88520023
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
3-[bis[(Z)-octadec-9-enoxy]phosphinothioyl-methylamino]propyl-trimethylazanium
CID 53350089
N-ethyl-N-methyltridecan-1-amine
CID 71442842
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
trimethyl(pentatriacontyl)azanium
CID 118223294

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium;methane?
The IUPAC name of 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium;methane (CID 158667378) is 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium;methane.
What is the SMILES notation for 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium;methane?
The canonical SMILES for 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium;methane is C.CCCCCCCCC=CCCCCCCCC[N+](C)(CCC[N+](C)(C)C)CC[N+](C)(CCCCCCCC/C=C\CCCCCCCC)CCCN(C)CC.
What is the InChIKey of 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium;methane?
The InChIKey is CBTCURXKLRNNEZ-SGJRNQJHSA-N. The full InChI is InChI=1S/C52H109N4.CH4/c1-10-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47-55(8,49-43-45-53(4)12-3)51-52-56(9,50-44-46-54(5,6)7)48-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-11-2;/h25-28H,10-24,29-52H2,1-9H3;1H4/q+3;/b27-25-,28-26?;.
What are the key properties of 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium;methane?
3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium;methane has a molecular weight of 806.51 g/mol, XLogP of 15.03, 44 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium;methane is sourced from PubChem (CID 158667378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).