dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium

C30H65N3O+2 — CID 139878279

IUPACdimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)NCCC[N+](C)(C)C
InChIInChI=1S/C30H64N3O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-33(5,6)29-23-25-30(34)31-26-24-27-32(2,3)4/h7-29H2,1-6H3/q+1/p+1
InChIKeyTUPRPYOQAXNYPW-UHFFFAOYSA-O
MW483.87 g/mol
LogP7.32
Rot. Bonds25

About dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium

dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium (PubChem CID 139878279) has the molecular formula C30H65N3O+2 and a molecular weight of 483.87 g/mol. Its IUPAC name is dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium.

Molecular Properties

Compound Namedimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium
PubChem CID139878279
Molecular FormulaC30H65N3O+2
Molecular Weight483.87 g/mol
Exact Mass483.51
IUPAC Namedimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)NCCC[N+](C)(C)C
InChIInChI=1S/C30H64N3O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-33(5,6)29-23-25-30(34)31-26-24-27-32(2,3)4/h7-29H2,1-6H3/q+1/p+1
InChIKeyTUPRPYOQAXNYPW-UHFFFAOYSA-O
XLogP7.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.87
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]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

dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
hexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride
CID 139878253
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948
trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
CID 6437413
2-(heptanoylamino)ethyl-trimethylazanium
CID 101274918
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544
[6-(butylamino)-6-oxohexyl]-(3-hydroxypropyl)-dimethylazanium
CID 176700220
4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
CID 59639243
bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride
CID 87131100
3-(dodecanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 118403102

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium?
The IUPAC name of dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium (CID 139878279) is dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium.
What is the SMILES notation for dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium?
The canonical SMILES for dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)NCCC[N+](C)(C)C.
What is the InChIKey of dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium?
The InChIKey is TUPRPYOQAXNYPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H64N3O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-33(5,6)29-23-25-30(34)31-26-24-27-32(2,3)4/h7-29H2,1-6H3/q+1/p+1.
What are the key properties of dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium?
dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium has a molecular weight of 483.87 g/mol, XLogP of 7.32, 25 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium is sourced from PubChem (CID 139878279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).