tridodecyl(12-hydroxydodecyl)azanium

C48H100NO+ — CID 87522779

IUPACtridodecyl(12-hydroxydodecyl)azanium
SMILESCCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCCO
InChIInChI=1S/C48H100NO/c1-4-7-10-13-16-19-24-29-34-39-44-49(45-40-35-30-25-20-17-14-11-8-5-2,46-41-36-31-26-21-18-15-12-9-6-3)47-42-37-32-27-22-23-28-33-38-43-48-50/h50H,4-48H2,1-3H3/q+1
InChIKeyNXLNKUPTRZHYKA-UHFFFAOYSA-N
MW707.33 g/mol
LogP16.46
Rot. Bonds45

About tridodecyl(12-hydroxydodecyl)azanium

tridodecyl(12-hydroxydodecyl)azanium (PubChem CID 87522779) has the molecular formula C48H100NO+ and a molecular weight of 707.33 g/mol. Its IUPAC name is tridodecyl(12-hydroxydodecyl)azanium.

Molecular Properties

Compound Nametridodecyl(12-hydroxydodecyl)azanium
PubChem CID87522779
Molecular FormulaC48H100NO+
Molecular Weight707.33 g/mol
Exact Mass706.78
IUPAC Nametridodecyl(12-hydroxydodecyl)azanium
SMILESCCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCCO
InChIInChI=1S/C48H100NO/c1-4-7-10-13-16-19-24-29-34-39-44-49(45-40-35-30-25-20-17-14-11-8-5-2,46-41-36-31-26-21-18-15-12-9-6-3)47-42-37-32-27-22-23-28-33-38-43-48-50/h50H,4-48H2,1-3H3/q+1
InChIKeyNXLNKUPTRZHYKA-UHFFFAOYSA-N
XLogP16.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds45
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.33
LogP ≤ 516.46
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

trihexyl(4-hydroxybutyl)azanium
CID 139954036
tris(4-hydroxybutyl)-octylazanium
CID 175345336
tributyl(10-hydroxydecyl)azanium
CID 86017062
trihexyl(4-hydroxybutyl)azanium iodide
CID 139954035
butyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride
CID 139954430
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556
CID 87750430
CID 87750430
dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide
CID 175685284
tris(2-hydroxyethyl)-nonylazanium bromide
CID 175684736
2-hydroxyethyl(trioctyl)azanium chloride
CID 19925949
decyl-tris(2-hydroxyethyl)azanium chloride
CID 14854094
tridodecyl(2-hydroxyethyl)azanium bromide
CID 19925944

Frequently Asked Questions

What is the IUPAC name of tridodecyl(12-hydroxydodecyl)azanium?
The IUPAC name of tridodecyl(12-hydroxydodecyl)azanium (CID 87522779) is tridodecyl(12-hydroxydodecyl)azanium.
What is the SMILES notation for tridodecyl(12-hydroxydodecyl)azanium?
The canonical SMILES for tridodecyl(12-hydroxydodecyl)azanium is CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCCO.
What is the InChIKey of tridodecyl(12-hydroxydodecyl)azanium?
The InChIKey is NXLNKUPTRZHYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H100NO/c1-4-7-10-13-16-19-24-29-34-39-44-49(45-40-35-30-25-20-17-14-11-8-5-2,46-41-36-31-26-21-18-15-12-9-6-3)47-42-37-32-27-22-23-28-33-38-43-48-50/h50H,4-48H2,1-3H3/q+1.
What are the key properties of tridodecyl(12-hydroxydodecyl)azanium?
tridodecyl(12-hydroxydodecyl)azanium has a molecular weight of 707.33 g/mol, XLogP of 16.46, 45 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tridodecyl(12-hydroxydodecyl)azanium is sourced from PubChem (CID 87522779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).