tetraethylazanium;tris(4,5-diethylnaphthalen-1-yl)-octylboranuide

C58H82BN — CID 23284033

IUPACtetraethylazanium;tris(4,5-diethylnaphthalen-1-yl)-octylboranuide
SMILESCCCCCCCC[B-](c1ccc(CC)c2c(CC)cccc12)(c1ccc(CC)c2c(CC)cccc12)c1ccc(CC)c2c(CC)cccc12.CC[N+](CC)(CC)CC
InChIInChI=1S/C50H62B.C8H20N/c1-8-15-16-17-18-19-35-51(45-32-29-39(12-5)48-36(9-2)23-20-26-42(45)48,46-33-30-40(13-6)49-37(10-3)24-21-27-43(46)49)47-34-31-41(14-7)50-38(11-4)25-22-28-44(47)50;1-5-9(6-2,7-3)8-4/h20-34H,8-19,35H2,1-7H3;5-8H2,1-4H3/q-1;+1
InChIKeyPIFKXOFZRPBNIM-UHFFFAOYSA-N
MW804.11 g/mol
LogP14.23
Rot. Bonds20

About tetraethylazanium;tris(4,5-diethylnaphthalen-1-yl)-octylboranuide

tetraethylazanium;tris(4,5-diethylnaphthalen-1-yl)-octylboranuide (PubChem CID 23284033) has the molecular formula C58H82BN and a molecular weight of 804.11 g/mol. Its IUPAC name is tetraethylazanium;tris(4,5-diethylnaphthalen-1-yl)-octylboranuide.

Molecular Properties

Compound Nametetraethylazanium;tris(4,5-diethylnaphthalen-1-yl)-octylboranuide
PubChem CID23284033
Molecular FormulaC58H82BN
Molecular Weight804.11 g/mol
Exact Mass803.65
IUPAC Nametetraethylazanium;tris(4,5-diethylnaphthalen-1-yl)-octylboranuide
SMILESCCCCCCCC[B-](c1ccc(CC)c2c(CC)cccc12)(c1ccc(CC)c2c(CC)cccc12)c1ccc(CC)c2c(CC)cccc12.CC[N+](CC)(CC)CC
InChIInChI=1S/C50H62B.C8H20N/c1-8-15-16-17-18-19-35-51(45-32-29-39(12-5)48-36(9-2)23-20-26-42(45)48,46-33-30-40(13-6)49-37(10-3)24-21-27-43(46)49)47-34-31-41(14-7)50-38(11-4)25-22-28-44(47)50;1-5-9(6-2,7-3)8-4/h20-34H,8-19,35H2,1-7H3;5-8H2,1-4H3/q-1;+1
InChIKeyPIFKXOFZRPBNIM-UHFFFAOYSA-N
XLogP14.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.11
LogP ≤ 514.23
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 tetraethylazanium;tris(4,5-diethylnaphthalen-1-yl)-octylboranuide?
The IUPAC name of tetraethylazanium;tris(4,5-diethylnaphthalen-1-yl)-octylboranuide (CID 23284033) is tetraethylazanium;tris(4,5-diethylnaphthalen-1-yl)-octylboranuide.
What is the SMILES notation for tetraethylazanium;tris(4,5-diethylnaphthalen-1-yl)-octylboranuide?
The canonical SMILES for tetraethylazanium;tris(4,5-diethylnaphthalen-1-yl)-octylboranuide is CCCCCCCC[B-](c1ccc(CC)c2c(CC)cccc12)(c1ccc(CC)c2c(CC)cccc12)c1ccc(CC)c2c(CC)cccc12.CC[N+](CC)(CC)CC.
What is the InChIKey of tetraethylazanium;tris(4,5-diethylnaphthalen-1-yl)-octylboranuide?
The InChIKey is PIFKXOFZRPBNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62B.C8H20N/c1-8-15-16-17-18-19-35-51(45-32-29-39(12-5)48-36(9-2)23-20-26-42(45)48,46-33-30-40(13-6)49-37(10-3)24-21-27-43(46)49)47-34-31-41(14-7)50-38(11-4)25-22-28-44(47)50;1-5-9(6-2,7-3)8-4/h20-34H,8-19,35H2,1-7H3;5-8H2,1-4H3/q-1;+1.
What are the key properties of tetraethylazanium;tris(4,5-diethylnaphthalen-1-yl)-octylboranuide?
tetraethylazanium;tris(4,5-diethylnaphthalen-1-yl)-octylboranuide has a molecular weight of 804.11 g/mol, XLogP of 14.23, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethylazanium;tris(4,5-diethylnaphthalen-1-yl)-octylboranuide is sourced from PubChem (CID 23284033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).