[3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium

C50H104N4O4+2 — CID 58382937

IUPAC[3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(CCO)CCCNC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H102N4O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-49(57)51-40-36-42-53(3,4)46-48(56)47-54(5,44-45-55)43-37-41-52-50(58)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h48,55-56H,6-47H2,1-5H3/p+2
InChIKeyTZQFSUIAXQLHST-UHFFFAOYSA-P
MW825.41 g/mol
LogP11.40
Rot. Bonds46

About [3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium

[3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium (PubChem CID 58382937) has the molecular formula C50H104N4O4+2 and a molecular weight of 825.41 g/mol. Its IUPAC name is [3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium.

Molecular Properties

Compound Name[3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium
PubChem CID58382937
Molecular FormulaC50H104N4O4+2
Molecular Weight825.41 g/mol
Exact Mass824.80
IUPAC Name[3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(CCO)CCCNC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H102N4O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-49(57)51-40-36-42-53(3,4)46-48(56)47-54(5,44-45-55)43-37-41-52-50(58)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h48,55-56H,6-47H2,1-5H3/p+2
InChIKeyTZQFSUIAXQLHST-UHFFFAOYSA-P
XLogP11.40
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.41
LogP ≤ 511.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]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-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride
CID 175685738
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948
[3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium
CID 102402132
tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate
CID 71437403
(2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium
CID 3023154
[(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium
CID 89293221
2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride
CID 173166398
3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride
CID 172878498
sodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid
CID 174778994
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
sodium;3-(dodecanoylamino)propyl-[3-[[3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethylazanium;chloride
CID 25119650
sodium;[3-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride
CID 25119652

Frequently Asked Questions

What is the IUPAC name of [3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium?
The IUPAC name of [3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium (CID 58382937) is [3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium.
What is the SMILES notation for [3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium?
The canonical SMILES for [3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium is CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(CCO)CCCNC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium?
The InChIKey is TZQFSUIAXQLHST-UHFFFAOYSA-P. The full InChI is InChI=1S/C50H102N4O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-49(57)51-40-36-42-53(3,4)46-48(56)47-54(5,44-45-55)43-37-41-52-50(58)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h48,55-56H,6-47H2,1-5H3/p+2.
What are the key properties of [3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium?
[3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium has a molecular weight of 825.41 g/mol, XLogP of 11.40, 46 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium is sourced from PubChem (CID 58382937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).