tetraheptylazanium;tetraphenylboranuide

C52H80BN — CID 10010161

IUPACtetraheptylazanium;tetraphenylboranuide
SMILESCCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H60N.C24H20B/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;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/h5-28H2,1-4H3;1-20H/q+1;-1
InChIKeyFYJAQRCBXXYPGC-UHFFFAOYSA-N
MW730.03 g/mol
LogP12.75
Rot. Bonds28

About tetraheptylazanium;tetraphenylboranuide

tetraheptylazanium;tetraphenylboranuide (PubChem CID 10010161) has the molecular formula C52H80BN and a molecular weight of 730.03 g/mol. Its IUPAC name is tetraheptylazanium;tetraphenylboranuide.

Molecular Properties

Compound Nametetraheptylazanium;tetraphenylboranuide
PubChem CID10010161
Molecular FormulaC52H80BN
Molecular Weight730.03 g/mol
Exact Mass729.64
IUPAC Nametetraheptylazanium;tetraphenylboranuide
SMILESCCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H60N.C24H20B/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;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/h5-28H2,1-4H3;1-20H/q+1;-1
InChIKeyFYJAQRCBXXYPGC-UHFFFAOYSA-N
XLogP12.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.03
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Frequently Asked Questions

What is the IUPAC name of tetraheptylazanium;tetraphenylboranuide?
The IUPAC name of tetraheptylazanium;tetraphenylboranuide (CID 10010161) is tetraheptylazanium;tetraphenylboranuide.
What is the SMILES notation for tetraheptylazanium;tetraphenylboranuide?
The canonical SMILES for tetraheptylazanium;tetraphenylboranuide is CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tetraheptylazanium;tetraphenylboranuide?
The InChIKey is FYJAQRCBXXYPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60N.C24H20B/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;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/h5-28H2,1-4H3;1-20H/q+1;-1.
What are the key properties of tetraheptylazanium;tetraphenylboranuide?
tetraheptylazanium;tetraphenylboranuide has a molecular weight of 730.03 g/mol, XLogP of 12.75, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetraheptylazanium;tetraphenylboranuide is sourced from PubChem (CID 10010161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).