boric acid;tetraheptylazanium

C28H63BNO3+ — CID 87469731

IUPACboric acid;tetraheptylazanium
SMILESCCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.OB(O)O
InChIInChI=1S/C28H60N.BH3O3/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;2-1(3)4/h5-28H2,1-4H3;2-4H/q+1;
InChIKeyTYAFHJIIXYHNBX-UHFFFAOYSA-N
MW472.63 g/mol
LogP7.63
Rot. Bonds24

About boric acid;tetraheptylazanium

boric acid;tetraheptylazanium (PubChem CID 87469731) has the molecular formula C28H63BNO3+ and a molecular weight of 472.63 g/mol. Its IUPAC name is boric acid;tetraheptylazanium.

Molecular Properties

Compound Nameboric acid;tetraheptylazanium
PubChem CID87469731
Molecular FormulaC28H63BNO3+
Molecular Weight472.63 g/mol
Exact Mass472.49
IUPAC Nameboric acid;tetraheptylazanium
SMILESCCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.OB(O)O
InChIInChI=1S/C28H60N.BH3O3/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;2-1(3)4/h5-28H2,1-4H3;2-4H/q+1;
InChIKeyTYAFHJIIXYHNBX-UHFFFAOYSA-N
XLogP7.63
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

octyl-tri(pentadecyl)azanium
CID 87809127
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
octadecyl-tri(undecyl)azanium
CID 87811974
hexadecyl(trihexyl)azanium
CID 19021069
heptyl-tri(undecyl)azanium
CID 87808112
tridodecyl(pentadecyl)azanium
CID 87808406
tetradecyl-tri(tridecyl)azanium
CID 87805804
heptyl(tripentyl)azanium
CID 87447622

Frequently Asked Questions

What is the IUPAC name of boric acid;tetraheptylazanium?
The IUPAC name of boric acid;tetraheptylazanium (CID 87469731) is boric acid;tetraheptylazanium.
What is the SMILES notation for boric acid;tetraheptylazanium?
The canonical SMILES for boric acid;tetraheptylazanium is CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.OB(O)O.
What is the InChIKey of boric acid;tetraheptylazanium?
The InChIKey is TYAFHJIIXYHNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60N.BH3O3/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;2-1(3)4/h5-28H2,1-4H3;2-4H/q+1;.
What are the key properties of boric acid;tetraheptylazanium?
boric acid;tetraheptylazanium has a molecular weight of 472.63 g/mol, XLogP of 7.63, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;tetraheptylazanium is sourced from PubChem (CID 87469731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).