hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium

C46H98N2O5+2 — CID 175685678

IUPAChexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)COCCOCCOCC(O)C[N+](C)(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C46H98N2O5/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47(3,4)41-45(49)43-52-39-37-51-38-40-53-44-46(50)42-48(5,6)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h45-46,49-50H,7-44H2,1-6H3/q+2
InChIKeyKJMGZWWZVCJOAW-UHFFFAOYSA-N
MW759.30 g/mol
LogP10.87
Rot. Bonds44

About hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium

hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium (PubChem CID 175685678) has the molecular formula C46H98N2O5+2 and a molecular weight of 759.30 g/mol. Its IUPAC name is hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium.

Molecular Properties

Compound Namehexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
PubChem CID175685678
Molecular FormulaC46H98N2O5+2
Molecular Weight759.30 g/mol
Exact Mass758.75
IUPAC Namehexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)COCCOCCOCC(O)C[N+](C)(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C46H98N2O5/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47(3,4)41-45(49)43-52-39-37-51-38-40-53-44-46(50)42-48(5,6)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h45-46,49-50H,7-44H2,1-6H3/q+2
InChIKeyKJMGZWWZVCJOAW-UHFFFAOYSA-N
XLogP10.87
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.30
LogP ≤ 510.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

hexadecyl-[3-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685376
dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide
CID 175684984
(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175686312
[3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium
CID 100954703
dodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium
CID 89331810
(2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride
CID 88657652
[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium
CID 102514579
[3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium
CID 100925499
[2-hydroxy-3-(2-tetradecoxyethoxy)propyl]-trimethylazanium
CID 15825767
[3-[3-[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]-2-[[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]methyl]-2-methylpropoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium
CID 175684964
(2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate
CID 88503358
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473

Frequently Asked Questions

What is the IUPAC name of hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium?
The IUPAC name of hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium (CID 175685678) is hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium.
What is the SMILES notation for hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium?
The canonical SMILES for hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)CC(O)COCCOCCOCC(O)C[N+](C)(C)CCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium?
The InChIKey is KJMGZWWZVCJOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H98N2O5/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47(3,4)41-45(49)43-52-39-37-51-38-40-53-44-46(50)42-48(5,6)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h45-46,49-50H,7-44H2,1-6H3/q+2.
What are the key properties of hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium?
hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium has a molecular weight of 759.30 g/mol, XLogP of 10.87, 44 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium is sourced from PubChem (CID 175685678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).