tridodecyl(2-hydroxyethyl)azanium bromide

C38H80BrNO — CID 19925944

IUPACtridodecyl(2-hydroxyethyl)azanium bromide
SMILESCCCCCCCCCCCC[N+](CCO)(CCCCCCCCCCCC)CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C38H80NO.BrH/c1-4-7-10-13-16-19-22-25-28-31-34-39(37-38-40,35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;/h40H,4-38H2,1-3H3;1H/q+1;/p-1
InChIKeyQLXKBBGSBVUZNS-UHFFFAOYSA-M
MW646.97 g/mol
LogP9.56
Rot. Bonds35

About tridodecyl(2-hydroxyethyl)azanium bromide

tridodecyl(2-hydroxyethyl)azanium bromide (PubChem CID 19925944) has the molecular formula C38H80BrNO and a molecular weight of 646.97 g/mol. Its IUPAC name is tridodecyl(2-hydroxyethyl)azanium bromide.

Molecular Properties

Compound Nametridodecyl(2-hydroxyethyl)azanium bromide
PubChem CID19925944
Molecular FormulaC38H80BrNO
Molecular Weight646.97 g/mol
Exact Mass645.54
IUPAC Nametridodecyl(2-hydroxyethyl)azanium bromide
SMILESCCCCCCCCCCCC[N+](CCO)(CCCCCCCCCCCC)CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C38H80NO.BrH/c1-4-7-10-13-16-19-22-25-28-31-34-39(37-38-40,35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;/h40H,4-38H2,1-3H3;1H/q+1;/p-1
InChIKeyQLXKBBGSBVUZNS-UHFFFAOYSA-M
XLogP9.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.97
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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
dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide
CID 175685284
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 tridodecyl(2-hydroxyethyl)azanium bromide?
The IUPAC name of tridodecyl(2-hydroxyethyl)azanium bromide (CID 19925944) is tridodecyl(2-hydroxyethyl)azanium bromide.
What is the SMILES notation for tridodecyl(2-hydroxyethyl)azanium bromide?
The canonical SMILES for tridodecyl(2-hydroxyethyl)azanium bromide is CCCCCCCCCCCC[N+](CCO)(CCCCCCCCCCCC)CCCCCCCCCCCC.[Br-].
What is the InChIKey of tridodecyl(2-hydroxyethyl)azanium bromide?
The InChIKey is QLXKBBGSBVUZNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H80NO.BrH/c1-4-7-10-13-16-19-22-25-28-31-34-39(37-38-40,35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;/h40H,4-38H2,1-3H3;1H/q+1;/p-1.
What are the key properties of tridodecyl(2-hydroxyethyl)azanium bromide?
tridodecyl(2-hydroxyethyl)azanium bromide has a molecular weight of 646.97 g/mol, XLogP of 9.56, 35 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tridodecyl(2-hydroxyethyl)azanium bromide is sourced from PubChem (CID 19925944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).