[2-acetyloxy-3-[2-[heptadecyl(methyl)amino]ethyl-methyl-octadecylazaniumyl]propyl]-methyl-[2-[methyl(octadecyl)amino]ethyl]-octadecylazanium tetrafluoroborate

C84H174BF4N4O2+ — CID 88693102

IUPAC[2-acetyloxy-3-[2-[heptadecyl(methyl)amino]ethyl-methyl-octadecylazaniumyl]propyl]-methyl-[2-[methyl(octadecyl)amino]ethyl]-octadecylazanium tetrafluoroborate
SMILESCCCCCCCCCCCCCCCCCCN(C)CC[N+](C)(CCCCCCCCCCCCCCCCCC)CC(C[N+](C)(CCCCCCCCCCCCCCCCCC)CCN(C)CCCCCCCCCCCCCCCCC)OC(C)=O.F[B-](F)(F)F
InChIInChI=1S/C84H174N4O2.BF4/c1-10-14-18-22-26-30-34-38-42-46-50-54-58-62-66-70-74-86(7)76-80-88(9,78-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-3)82-84(90-83(5)89)81-87(8,77-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-2)79-75-85(6)73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-4;2-1(3,4)5/h84H,10-82H2,1-9H3;/q+2;-1
InChIKeySUHOSAKRPODJRE-UHFFFAOYSA-N
MW1359.15 g/mol
LogP27.63
Rot. Bonds78

About [2-acetyloxy-3-[2-[heptadecyl(methyl)amino]ethyl-methyl-octadecylazaniumyl]propyl]-methyl-[2-[methyl(octadecyl)amino]ethyl]-octadecylazanium tetrafluoroborate

[2-acetyloxy-3-[2-[heptadecyl(methyl)amino]ethyl-methyl-octadecylazaniumyl]propyl]-methyl-[2-[methyl(octadecyl)amino]ethyl]-octadecylazanium tetrafluoroborate (PubChem CID 88693102) has the molecular formula C84H174BF4N4O2+ and a molecular weight of 1359.15 g/mol. Its IUPAC name is [2-acetyloxy-3-[2-[heptadecyl(methyl)amino]ethyl-methyl-octadecylazaniumyl]propyl]-methyl-[2-[methyl(octadecyl)amino]ethyl]-octadecylazanium tetrafluoroborate.

Molecular Properties

Compound Name[2-acetyloxy-3-[2-[heptadecyl(methyl)amino]ethyl-methyl-octadecylazaniumyl]propyl]-methyl-[2-[methyl(octadecyl)amino]ethyl]-octadecylazanium tetrafluoroborate
PubChem CID88693102
Molecular FormulaC84H174BF4N4O2+
Molecular Weight1359.15 g/mol
Exact Mass1358.37
IUPAC Name[2-acetyloxy-3-[2-[heptadecyl(methyl)amino]ethyl-methyl-octadecylazaniumyl]propyl]-methyl-[2-[methyl(octadecyl)amino]ethyl]-octadecylazanium tetrafluoroborate
SMILESCCCCCCCCCCCCCCCCCCN(C)CC[N+](C)(CCCCCCCCCCCCCCCCCC)CC(C[N+](C)(CCCCCCCCCCCCCCCCCC)CCN(C)CCCCCCCCCCCCCCCCC)OC(C)=O.F[B-](F)(F)F
InChIInChI=1S/C84H174N4O2.BF4/c1-10-14-18-22-26-30-34-38-42-46-50-54-58-62-66-70-74-86(7)76-80-88(9,78-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-3)82-84(90-83(5)89)81-87(8,77-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-2)79-75-85(6)73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-4;2-1(3,4)5/h84H,10-82H2,1-9H3;/q+2;-1
InChIKeySUHOSAKRPODJRE-UHFFFAOYSA-N
XLogP27.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds78
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001359.15
LogP ≤ 527.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetyloxyhexyl-methyl-dioctylazanium
CID 54286053
3-acetyloxyhexyl-methyl-dioctylazanium bromide
CID 88514379
2-acetyloxydecyl-dimethyl-octylazanium
CID 88514378
2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium
CID 88682437
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156
N-dodecyl-N-methyldodecan-1-amine;tetradecane
CID 118268401
N-methyl-N-tridecyltetradecan-1-amine
CID 87351995
N-methyl-N-octylundecan-1-amine
CID 140654810
N-hexyl-N-methyldodecan-1-amine
CID 139978744
N-methyl-N-octadecyloctadecan-1-amine;N-methyl-N-tetradecyltetradecan-1-amine
CID 172776346
N-hexadecyl-N-methylicosan-1-amine
CID 21242596
N,N'-dimethyl-N,N'-dioctyldecane-1,10-diamine
CID 19772875

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[2-[heptadecyl(methyl)amino]ethyl-methyl-octadecylazaniumyl]propyl]-methyl-[2-[methyl(octadecyl)amino]ethyl]-octadecylazanium tetrafluoroborate?
The IUPAC name of [2-acetyloxy-3-[2-[heptadecyl(methyl)amino]ethyl-methyl-octadecylazaniumyl]propyl]-methyl-[2-[methyl(octadecyl)amino]ethyl]-octadecylazanium tetrafluoroborate (CID 88693102) is [2-acetyloxy-3-[2-[heptadecyl(methyl)amino]ethyl-methyl-octadecylazaniumyl]propyl]-methyl-[2-[methyl(octadecyl)amino]ethyl]-octadecylazanium tetrafluoroborate.
What is the SMILES notation for [2-acetyloxy-3-[2-[heptadecyl(methyl)amino]ethyl-methyl-octadecylazaniumyl]propyl]-methyl-[2-[methyl(octadecyl)amino]ethyl]-octadecylazanium tetrafluoroborate?
The canonical SMILES for [2-acetyloxy-3-[2-[heptadecyl(methyl)amino]ethyl-methyl-octadecylazaniumyl]propyl]-methyl-[2-[methyl(octadecyl)amino]ethyl]-octadecylazanium tetrafluoroborate is CCCCCCCCCCCCCCCCCCN(C)CC[N+](C)(CCCCCCCCCCCCCCCCCC)CC(C[N+](C)(CCCCCCCCCCCCCCCCCC)CCN(C)CCCCCCCCCCCCCCCCC)OC(C)=O.F[B-](F)(F)F.
What is the InChIKey of [2-acetyloxy-3-[2-[heptadecyl(methyl)amino]ethyl-methyl-octadecylazaniumyl]propyl]-methyl-[2-[methyl(octadecyl)amino]ethyl]-octadecylazanium tetrafluoroborate?
The InChIKey is SUHOSAKRPODJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H174N4O2.BF4/c1-10-14-18-22-26-30-34-38-42-46-50-54-58-62-66-70-74-86(7)76-80-88(9,78-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-3)82-84(90-83(5)89)81-87(8,77-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-2)79-75-85(6)73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-4;2-1(3,4)5/h84H,10-82H2,1-9H3;/q+2;-1.
What are the key properties of [2-acetyloxy-3-[2-[heptadecyl(methyl)amino]ethyl-methyl-octadecylazaniumyl]propyl]-methyl-[2-[methyl(octadecyl)amino]ethyl]-octadecylazanium tetrafluoroborate?
[2-acetyloxy-3-[2-[heptadecyl(methyl)amino]ethyl-methyl-octadecylazaniumyl]propyl]-methyl-[2-[methyl(octadecyl)amino]ethyl]-octadecylazanium tetrafluoroborate has a molecular weight of 1359.15 g/mol, XLogP of 27.63, 78 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[2-[heptadecyl(methyl)amino]ethyl-methyl-octadecylazaniumyl]propyl]-methyl-[2-[methyl(octadecyl)amino]ethyl]-octadecylazanium tetrafluoroborate is sourced from PubChem (CID 88693102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).