tridodecyl(hydroxymethyl)azanium tetrafluoroborate

C37H78BF4NO — CID 141323038

IUPACtridodecyl(hydroxymethyl)azanium tetrafluoroborate
SMILESCCCCCCCCCCCC[N+](CO)(CCCCCCCCCCCC)CCCCCCCCCCCC.F[B-](F)(F)F
InChIInChI=1S/C37H78NO.BF4/c1-4-7-10-13-16-19-22-25-28-31-34-38(37-39,35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;2-1(3,4)5/h39H,4-37H2,1-3H3;/q+1;-1
InChIKeyHJPBXGFPGDBNLA-UHFFFAOYSA-N
MW639.84 g/mol
LogP13.82
Rot. Bonds34

About tridodecyl(hydroxymethyl)azanium tetrafluoroborate

tridodecyl(hydroxymethyl)azanium tetrafluoroborate (PubChem CID 141323038) has the molecular formula C37H78BF4NO and a molecular weight of 639.84 g/mol. Its IUPAC name is tridodecyl(hydroxymethyl)azanium tetrafluoroborate.

Molecular Properties

Compound Nametridodecyl(hydroxymethyl)azanium tetrafluoroborate
PubChem CID141323038
Molecular FormulaC37H78BF4NO
Molecular Weight639.84 g/mol
Exact Mass639.61
IUPAC Nametridodecyl(hydroxymethyl)azanium tetrafluoroborate
SMILESCCCCCCCCCCCC[N+](CO)(CCCCCCCCCCCC)CCCCCCCCCCCC.F[B-](F)(F)F
InChIInChI=1S/C37H78NO.BF4/c1-4-7-10-13-16-19-22-25-28-31-34-38(37-39,35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;2-1(3,4)5/h39H,4-37H2,1-3H3;/q+1;-1
InChIKeyHJPBXGFPGDBNLA-UHFFFAOYSA-N
XLogP13.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.84
LogP ≤ 513.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

butyl-hexyl-(hydroxymethyl)-pentylazanium
CID 139955720
tributyl(dodecyl)azanium tetrafluoroborate
CID 141411504
butyl-(hydroxymethyl)-dipentylazanium bromide
CID 139955431
tributyl(hydroxymethyl)azanium
CID 59817115
methane;tetrabutylazanium;tritetrafluoroborate
CID 173499905
trihexyl(nonyl)azanium
CID 87777679
dodecyl(triheptyl)azanium
CID 12049151
tri(heptadecyl)-octylazanium
CID 87809516
pentyl-tri(tridecyl)azanium
CID 87897500
decyl-tri(undecyl)azanium
CID 87810629
hexadecyl(trihexyl)azanium
CID 19021069
octyl-tri(pentadecyl)azanium
CID 87809127

Frequently Asked Questions

What is the IUPAC name of tridodecyl(hydroxymethyl)azanium tetrafluoroborate?
The IUPAC name of tridodecyl(hydroxymethyl)azanium tetrafluoroborate (CID 141323038) is tridodecyl(hydroxymethyl)azanium tetrafluoroborate.
What is the SMILES notation for tridodecyl(hydroxymethyl)azanium tetrafluoroborate?
The canonical SMILES for tridodecyl(hydroxymethyl)azanium tetrafluoroborate is CCCCCCCCCCCC[N+](CO)(CCCCCCCCCCCC)CCCCCCCCCCCC.F[B-](F)(F)F.
What is the InChIKey of tridodecyl(hydroxymethyl)azanium tetrafluoroborate?
The InChIKey is HJPBXGFPGDBNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H78NO.BF4/c1-4-7-10-13-16-19-22-25-28-31-34-38(37-39,35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;2-1(3,4)5/h39H,4-37H2,1-3H3;/q+1;-1.
What are the key properties of tridodecyl(hydroxymethyl)azanium tetrafluoroborate?
tridodecyl(hydroxymethyl)azanium tetrafluoroborate has a molecular weight of 639.84 g/mol, XLogP of 13.82, 34 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tridodecyl(hydroxymethyl)azanium tetrafluoroborate is sourced from PubChem (CID 141323038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).