2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide

C43H86BrNO3 — CID 87298690

IUPAC2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)CCO)OCCCCCCCC/C=C\CCCCCCCC.[Br-]
InChIInChI=1S/C43H86NO3.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-46-42-43(41-44(3,4)37-38-45)47-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22,43,45H,5-18,23-42H2,1-4H3;1H/q+1;/p-1/b21-19-,22-20-;
InChIKeyOOGKYHLYXDOJPR-JDVCJPALSA-M
MW745.07 g/mol
LogP9.54
Rot. Bonds39

About 2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide

2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide (PubChem CID 87298690) has the molecular formula C43H86BrNO3 and a molecular weight of 745.07 g/mol. Its IUPAC name is 2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide.

Molecular Properties

Compound Name2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide
PubChem CID87298690
Molecular FormulaC43H86BrNO3
Molecular Weight745.07 g/mol
Exact Mass743.58
IUPAC Name2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)CCO)OCCCCCCCC/C=C\CCCCCCCC.[Br-]
InChIInChI=1S/C43H86NO3.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-46-42-43(41-44(3,4)37-38-45)47-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22,43,45H,5-18,23-42H2,1-4H3;1H/q+1;/p-1/b21-19-,22-20-;
InChIKeyOOGKYHLYXDOJPR-JDVCJPALSA-M
XLogP9.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.07
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium
CID 71811919
2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium
CID 24898475
2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium
CID 142827904
2,3-bis[(Z)-hexadec-11-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium
CID 24898691
2-aminoethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
CID 73158232
6,6-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium
CID 59411751
trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium
CID 10122548
6,6-bis[2-(2-hydroxyethoxy)ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride
CID 87466456
2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride
CID 6438350
[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride
CID 118978115
[(2S)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride
CID 15056905
2-(3-aminopropylamino)ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
CID 85043126

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide?
The IUPAC name of 2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide (CID 87298690) is 2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide.
What is the SMILES notation for 2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide?
The canonical SMILES for 2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide is CCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)CCO)OCCCCCCCC/C=C\CCCCCCCC.[Br-].
What is the InChIKey of 2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide?
The InChIKey is OOGKYHLYXDOJPR-JDVCJPALSA-M. The full InChI is InChI=1S/C43H86NO3.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-46-42-43(41-44(3,4)37-38-45)47-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22,43,45H,5-18,23-42H2,1-4H3;1H/q+1;/p-1/b21-19-,22-20-;.
What are the key properties of 2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide?
2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide has a molecular weight of 745.07 g/mol, XLogP of 9.54, 39 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide is sourced from PubChem (CID 87298690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).