3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride

C47H98Cl2N4O3 — CID 175685738

IUPAC3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride
SMILESCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCCCCC.[Cl-].[Cl-]
InChIInChI=1S/C47H96N4O3.2ClH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-46(53)48-39-35-41-50(3,4)43-45(52)44-51(5,6)42-36-40-49-47(54)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h45,52H,7-44H2,1-6H3;2*1H
InChIKeyQGTRJWBPMJVPGQ-UHFFFAOYSA-N
MW838.23 g/mol
LogP5.26
Rot. Bonds42

About 3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride

3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride (PubChem CID 175685738) has the molecular formula C47H98Cl2N4O3 and a molecular weight of 838.23 g/mol. Its IUPAC name is 3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride.

Molecular Properties

Compound Name3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride
PubChem CID175685738
Molecular FormulaC47H98Cl2N4O3
Molecular Weight838.23 g/mol
Exact Mass836.70
IUPAC Name3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride
SMILESCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCCCCC.[Cl-].[Cl-]
InChIInChI=1S/C47H96N4O3.2ClH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-46(53)48-39-35-41-50(3,4)43-45(52)44-51(5,6)42-36-40-49-47(54)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h45,52H,7-44H2,1-6H3;2*1H
InChIKeyQGTRJWBPMJVPGQ-UHFFFAOYSA-N
XLogP5.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.23
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride 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-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium
CID 102402132
[3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium
CID 58382937
[(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium
CID 89293221
(2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium
CID 3023154
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
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide
CID 87400028
bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride
CID 87131100
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948

Frequently Asked Questions

What is the IUPAC name of 3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride?
The IUPAC name of 3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride (CID 175685738) is 3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride.
What is the SMILES notation for 3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride?
The canonical SMILES for 3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride is CCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCCCCC.[Cl-].[Cl-].
What is the InChIKey of 3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride?
The InChIKey is QGTRJWBPMJVPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H96N4O3.2ClH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-46(53)48-39-35-41-50(3,4)43-45(52)44-51(5,6)42-36-40-49-47(54)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h45,52H,7-44H2,1-6H3;2*1H.
What are the key properties of 3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride?
3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride has a molecular weight of 838.23 g/mol, XLogP of 5.26, 42 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride is sourced from PubChem (CID 175685738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).