(2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium

C44H89N2O4+ — CID 3023154

IUPAC(2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H88N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-43(48)45-38-35-39-46(3,4)40-42(47)41-50-44(49)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h42,47H,5-41H2,1-4H3/p+1
InChIKeyICZRHWMEVPEMNO-UHFFFAOYSA-O
MW710.21 g/mol
LogP12.00
Rot. Bonds40

About (2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium

(2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium (PubChem CID 3023154) has the molecular formula C44H89N2O4+ and a molecular weight of 710.21 g/mol. Its IUPAC name is (2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium.

Molecular Properties

Compound Name(2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium
PubChem CID3023154
Molecular FormulaC44H89N2O4+
Molecular Weight710.21 g/mol
Exact Mass709.68
IUPAC Name(2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H88N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-43(48)45-38-35-39-46(3,4)40-42(47)41-50-44(49)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h42,47H,5-41H2,1-4H3/p+1
InChIKeyICZRHWMEVPEMNO-UHFFFAOYSA-O
XLogP12.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.21
LogP ≤ 512.00
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride
CID 175685738
[(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium
CID 89293221
[3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium
CID 102402132
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
2,3-dihydroxypropyl 6-(dodecanoylamino)hexanoate
CID 101073695
[3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium
CID 58382937
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 118501458
dimethyl-[3-(octadec-9-enoylamino)propyl]-(2-octadec-9-enoyloxyethyl)azanium chloride
CID 173166751
[3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
CID 165275301

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium?
The IUPAC name of (2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium (CID 3023154) is (2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium.
What is the SMILES notation for (2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium?
The canonical SMILES for (2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium is CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium?
The InChIKey is ICZRHWMEVPEMNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H88N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-43(48)45-38-35-39-46(3,4)40-42(47)41-50-44(49)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h42,47H,5-41H2,1-4H3/p+1.
What are the key properties of (2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium?
(2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium has a molecular weight of 710.21 g/mol, XLogP of 12.00, 40 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium is sourced from PubChem (CID 3023154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).