azanium;methyl(dioctadecyl)azanium;bis(tetraphenylboranuide)

C85H122B2N2 — CID 142622212

IUPACazanium;methyl(dioctadecyl)azanium;bis(tetraphenylboranuide)
SMILESCCCCCCCCCCCCCCCCCC[NH+](C)CCCCCCCCCCCCCCCCCC.[NH4+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H77N.2C24H20B.H3N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;/h4-37H2,1-3H3;2*1-20H;1H3/q;2*-1;/p+2
InChIKeyMOBSSMYZWHVPFY-UHFFFAOYSA-P
MW1193.55 g/mol
LogP18.53
Rot. Bonds42

About azanium;methyl(dioctadecyl)azanium;bis(tetraphenylboranuide)

azanium;methyl(dioctadecyl)azanium;bis(tetraphenylboranuide) (PubChem CID 142622212) has the molecular formula C85H122B2N2 and a molecular weight of 1193.55 g/mol. Its IUPAC name is azanium;methyl(dioctadecyl)azanium;bis(tetraphenylboranuide).

Molecular Properties

Compound Nameazanium;methyl(dioctadecyl)azanium;bis(tetraphenylboranuide)
PubChem CID142622212
Molecular FormulaC85H122B2N2
Molecular Weight1193.55 g/mol
Exact Mass1192.98
IUPAC Nameazanium;methyl(dioctadecyl)azanium;bis(tetraphenylboranuide)
SMILESCCCCCCCCCCCCCCCCCC[NH+](C)CCCCCCCCCCCCCCCCCC.[NH4+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H77N.2C24H20B.H3N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;/h4-37H2,1-3H3;2*1-20H;1H3/q;2*-1;/p+2
InChIKeyMOBSSMYZWHVPFY-UHFFFAOYSA-P
XLogP18.53
TPSA40.94 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds42
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.55
LogP ≤ 518.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

benzyl-dodecyl-methylazanium hydroxide
CID 87456417
methyl(tetradecyl)azanium;tetraphenylboranuide
CID 175491295
methyl-octyl-pentylazanium bromide
CID 139956021
docosyl-methyl-tetradecylazanium chloride
CID 141288943
heptyl-hexyl-methylazanium bromide
CID 139955900
methyl-di(undecyl)azanium iodide
CID 139956406
tetraphenylboranuide;trihexyl(phenyl)phosphanium
CID 87662204
1,1'-biphenyl;hexadecane
CID 173308514
tetraphenylboranuide;triethylazanium
CID 11080326
octadecyl(diphenyl)azanium
CID 102343449
di(docosyl)-methylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 23295666
methyl(dioctadecyl)azanium chlorite
CID 87492098

Frequently Asked Questions

What is the IUPAC name of azanium;methyl(dioctadecyl)azanium;bis(tetraphenylboranuide)?
The IUPAC name of azanium;methyl(dioctadecyl)azanium;bis(tetraphenylboranuide) (CID 142622212) is azanium;methyl(dioctadecyl)azanium;bis(tetraphenylboranuide).
What is the SMILES notation for azanium;methyl(dioctadecyl)azanium;bis(tetraphenylboranuide)?
The canonical SMILES for azanium;methyl(dioctadecyl)azanium;bis(tetraphenylboranuide) is CCCCCCCCCCCCCCCCCC[NH+](C)CCCCCCCCCCCCCCCCCC.[NH4+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of azanium;methyl(dioctadecyl)azanium;bis(tetraphenylboranuide)?
The InChIKey is MOBSSMYZWHVPFY-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H77N.2C24H20B.H3N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;/h4-37H2,1-3H3;2*1-20H;1H3/q;2*-1;/p+2.
What are the key properties of azanium;methyl(dioctadecyl)azanium;bis(tetraphenylboranuide)?
azanium;methyl(dioctadecyl)azanium;bis(tetraphenylboranuide) has a molecular weight of 1193.55 g/mol, XLogP of 18.53, 42 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;methyl(dioctadecyl)azanium;bis(tetraphenylboranuide) is sourced from PubChem (CID 142622212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).