6,6-bis[2-(2-hydroxyethoxy)ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride

C55H110ClNO8 — CID 87466456

IUPAC6,6-bis[2-(2-hydroxyethoxy)ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)CCCCCC(OCCOCCO)OCCOCCO)OCCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C55H110NO8.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-44-61-53-54(62-45-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)52-56(3,4)41-37-35-36-40-55(63-50-48-59-46-42-57)64-51-49-60-47-43-58;/h19-22,54-55,57-58H,5-18,23-53H2,1-4H3;1H/q+1;/p-1/b21-19-,22-20-;
InChIKeyUWOWTMDTCMWBKC-JDVCJPALSA-M
MW948.94 g/mol
LogP10.48
Rot. Bonds55

About 6,6-bis[2-(2-hydroxyethoxy)ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride

6,6-bis[2-(2-hydroxyethoxy)ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride (PubChem CID 87466456) has the molecular formula C55H110ClNO8 and a molecular weight of 948.94 g/mol. Its IUPAC name is 6,6-bis[2-(2-hydroxyethoxy)ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride.

Molecular Properties

Compound Name6,6-bis[2-(2-hydroxyethoxy)ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride
PubChem CID87466456
Molecular FormulaC55H110ClNO8
Molecular Weight948.94 g/mol
Exact Mass947.79
IUPAC Name6,6-bis[2-(2-hydroxyethoxy)ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)CCCCCC(OCCOCCO)OCCOCCO)OCCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C55H110NO8.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-44-61-53-54(62-45-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)52-56(3,4)41-37-35-36-40-55(63-50-48-59-46-42-57)64-51-49-60-47-43-58;/h19-22,54-55,57-58H,5-18,23-53H2,1-4H3;1H/q+1;/p-1/b21-19-,22-20-;
InChIKeyUWOWTMDTCMWBKC-JDVCJPALSA-M
XLogP10.48
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds55
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.94
LogP ≤ 510.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 6,6-bis[2-(2-hydroxyethoxy)ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride with MolForge

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Related Compounds

6,6-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium
CID 59411751
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
2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium
CID 71811919
2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide
CID 87298690
2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethanol
CID 175432010
(2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride
CID 88657652
2-[2-[2-[2-[1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yloxy]ethoxy]ethoxy]ethoxy]ethanol
CID 166948448
2-aminoethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
CID 73158232
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

Frequently Asked Questions

What is the IUPAC name of 6,6-bis[2-(2-hydroxyethoxy)ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride?
The IUPAC name of 6,6-bis[2-(2-hydroxyethoxy)ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride (CID 87466456) is 6,6-bis[2-(2-hydroxyethoxy)ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride.
What is the SMILES notation for 6,6-bis[2-(2-hydroxyethoxy)ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride?
The canonical SMILES for 6,6-bis[2-(2-hydroxyethoxy)ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride is CCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)CCCCCC(OCCOCCO)OCCOCCO)OCCCCCCCC/C=C\CCCCCCCC.[Cl-].
What is the InChIKey of 6,6-bis[2-(2-hydroxyethoxy)ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride?
The InChIKey is UWOWTMDTCMWBKC-JDVCJPALSA-M. The full InChI is InChI=1S/C55H110NO8.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-44-61-53-54(62-45-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)52-56(3,4)41-37-35-36-40-55(63-50-48-59-46-42-57)64-51-49-60-47-43-58;/h19-22,54-55,57-58H,5-18,23-53H2,1-4H3;1H/q+1;/p-1/b21-19-,22-20-;.
What are the key properties of 6,6-bis[2-(2-hydroxyethoxy)ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride?
6,6-bis[2-(2-hydroxyethoxy)ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride has a molecular weight of 948.94 g/mol, XLogP of 10.48, 55 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis[2-(2-hydroxyethoxy)ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride is sourced from PubChem (CID 87466456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).