dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide

C40H86Br2N2O4 — CID 175685284

IUPACdodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide
SMILESCCCCCCCCCCCC[N+](CCO)(CCO)CCCCCCCC[N+](CCO)(CCO)CCCCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C40H86N2O4.2BrH/c1-3-5-7-9-11-13-15-17-21-25-29-41(33-37-43,34-38-44)31-27-23-19-20-24-28-32-42(35-39-45,36-40-46)30-26-22-18-16-14-12-10-8-6-4-2;;/h43-46H,3-40H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyKBLHQHKDBHYOCR-UHFFFAOYSA-L
MW818.95 g/mol
LogP2.78
Rot. Bonds39

About dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide

dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide (PubChem CID 175685284) has the molecular formula C40H86Br2N2O4 and a molecular weight of 818.95 g/mol. Its IUPAC name is dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide.

Molecular Properties

Compound Namedodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide
PubChem CID175685284
Molecular FormulaC40H86Br2N2O4
Molecular Weight818.95 g/mol
Exact Mass816.50
IUPAC Namedodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide
SMILESCCCCCCCCCCCC[N+](CCO)(CCO)CCCCCCCC[N+](CCO)(CCO)CCCCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C40H86N2O4.2BrH/c1-3-5-7-9-11-13-15-17-21-25-29-41(33-37-43,34-38-44)31-27-23-19-20-24-28-32-42(35-39-45,36-40-46)30-26-22-18-16-14-12-10-8-6-4-2;;/h43-46H,3-40H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyKBLHQHKDBHYOCR-UHFFFAOYSA-L
XLogP2.78
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500818.95
LogP ≤ 52.78
H-Bond Donors ≤ 54
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

tris(2-hydroxyethyl)-nonylazanium bromide
CID 175684736
tridodecyl(2-hydroxyethyl)azanium bromide
CID 19925944
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556
hexyl-(2-hydroxyethyl)-dipentylazanium iodide
CID 139955217
2-hydroxyethyl(trioctyl)azanium chloride
CID 19925949
decyl-tris(2-hydroxyethyl)azanium chloride
CID 14854094
tridodecyl(2-hydroxyethyl)azanium chloride
CID 19925946
didecyl-bis(2-hydroxyethyl)azanium hydroxide
CID 118483057
dibutyl-hexyl-(2-hydroxyethyl)azanium
CID 139954818
trihexyl(2-hydroxyethyl)azanium iodide
CID 89439534
diethyl-hexyl-(2-hydroxyethyl)azanium
CID 21128768
tridodecyl(12-hydroxydodecyl)azanium
CID 87522779

Frequently Asked Questions

What is the IUPAC name of dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide?
The IUPAC name of dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide (CID 175685284) is dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide.
What is the SMILES notation for dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide?
The canonical SMILES for dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide is CCCCCCCCCCCC[N+](CCO)(CCO)CCCCCCCC[N+](CCO)(CCO)CCCCCCCCCCCC.[Br-].[Br-].
What is the InChIKey of dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide?
The InChIKey is KBLHQHKDBHYOCR-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H86N2O4.2BrH/c1-3-5-7-9-11-13-15-17-21-25-29-41(33-37-43,34-38-44)31-27-23-19-20-24-28-32-42(35-39-45,36-40-46)30-26-22-18-16-14-12-10-8-6-4-2;;/h43-46H,3-40H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide?
dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide has a molecular weight of 818.95 g/mol, XLogP of 2.78, 39 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide is sourced from PubChem (CID 175685284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).