4-(dimethylamino)butyl-methyl-[2-[methyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(E)-octadec-9-enyl]azanium

C52H109N4+3 — CID 88917827

IUPAC4-(dimethylamino)butyl-methyl-[2-[methyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(E)-octadec-9-enyl]azanium
SMILESCCCCCCCC/C=C/CCCCCCCC[N+](C)(CCCCN(C)C)CC[N+](C)(CCCCCCCC/C=C/CCCCCCCC)CCC[N+](C)(C)C
InChIInChI=1S/C52H109N4/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-47-55(8,49-43-40-45-53(3)4)51-52-56(9,50-44-46-54(5,6)7)48-42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h24-27H,10-23,28-52H2,1-9H3/q+3/b26-24+,27-25+
InChIKeyGKAHAJCAIAYMMN-OWUYFMIJSA-N
MW790.47 g/mol
LogP14.39
Rot. Bonds44

About 4-(dimethylamino)butyl-methyl-[2-[methyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(E)-octadec-9-enyl]azanium

4-(dimethylamino)butyl-methyl-[2-[methyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(E)-octadec-9-enyl]azanium (PubChem CID 88917827) has the molecular formula C52H109N4+3 and a molecular weight of 790.47 g/mol. Its IUPAC name is 4-(dimethylamino)butyl-methyl-[2-[methyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(E)-octadec-9-enyl]azanium.

Molecular Properties

Compound Name4-(dimethylamino)butyl-methyl-[2-[methyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(E)-octadec-9-enyl]azanium
PubChem CID88917827
Molecular FormulaC52H109N4+3
Molecular Weight790.47 g/mol
Exact Mass789.86
IUPAC Name4-(dimethylamino)butyl-methyl-[2-[methyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(E)-octadec-9-enyl]azanium
SMILESCCCCCCCC/C=C/CCCCCCCC[N+](C)(CCCCN(C)C)CC[N+](C)(CCCCCCCC/C=C/CCCCCCCC)CCC[N+](C)(C)C
InChIInChI=1S/C52H109N4/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-47-55(8,49-43-40-45-53(3)4)51-52-56(9,50-44-46-54(5,6)7)48-42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h24-27H,10-23,28-52H2,1-9H3/q+3/b26-24+,27-25+
InChIKeyGKAHAJCAIAYMMN-OWUYFMIJSA-N
XLogP14.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds44
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.47
LogP ≤ 514.39
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 4-(dimethylamino)butyl-methyl-[2-[methyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(E)-octadec-9-enyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium;methane
CID 158667378
(E)-N,N-dimethylhexadec-10-en-1-amine
CID 102116363
(Z)-N,N-dimethylhenicos-12-en-1-amine
CID 173308130
N,N-dimethylhexadec-7-en-1-amine
CID 3085374
trimethyl-[(E)-octadec-9-enyl]azanium hydroxide
CID 87880829
trimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride
CID 71587378
N,N,N'-trimethyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
CID 6437658
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
6-(dimethylamino)hexyl-dodecyl-dimethylazanium
CID 86012356
N,N-dimethylheptadec-3-en-1-amine;hydrochloride
CID 173393546

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butyl-methyl-[2-[methyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(E)-octadec-9-enyl]azanium?
The IUPAC name of 4-(dimethylamino)butyl-methyl-[2-[methyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(E)-octadec-9-enyl]azanium (CID 88917827) is 4-(dimethylamino)butyl-methyl-[2-[methyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(E)-octadec-9-enyl]azanium.
What is the SMILES notation for 4-(dimethylamino)butyl-methyl-[2-[methyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(E)-octadec-9-enyl]azanium?
The canonical SMILES for 4-(dimethylamino)butyl-methyl-[2-[methyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(E)-octadec-9-enyl]azanium is CCCCCCCC/C=C/CCCCCCCC[N+](C)(CCCCN(C)C)CC[N+](C)(CCCCCCCC/C=C/CCCCCCCC)CCC[N+](C)(C)C.
What is the InChIKey of 4-(dimethylamino)butyl-methyl-[2-[methyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(E)-octadec-9-enyl]azanium?
The InChIKey is GKAHAJCAIAYMMN-OWUYFMIJSA-N. The full InChI is InChI=1S/C52H109N4/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-47-55(8,49-43-40-45-53(3)4)51-52-56(9,50-44-46-54(5,6)7)48-42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h24-27H,10-23,28-52H2,1-9H3/q+3/b26-24+,27-25+.
What are the key properties of 4-(dimethylamino)butyl-methyl-[2-[methyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(E)-octadec-9-enyl]azanium?
4-(dimethylamino)butyl-methyl-[2-[methyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(E)-octadec-9-enyl]azanium has a molecular weight of 790.47 g/mol, XLogP of 14.39, 44 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl-methyl-[2-[methyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(E)-octadec-9-enyl]azanium is sourced from PubChem (CID 88917827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).