bis(tributyl-(5,5-dibutyl-7,7,8-triphenylhexadecan-8-yl)azanium) dibromide

C108H176Br2N2 — CID 141289209

IUPACbis(tributyl-(5,5-dibutyl-7,7,8-triphenylhexadecan-8-yl)azanium) dibromide
SMILESCCCCCCCCC(c1ccccc1)(C(CC(CCCC)(CCCC)CCCC)(c1ccccc1)c1ccccc1)[N+](CCCC)(CCCC)CCCC.CCCCCCCCC(c1ccccc1)(C(CC(CCCC)(CCCC)CCCC)(c1ccccc1)c1ccccc1)[N+](CCCC)(CCCC)CCCC.[Br-].[Br-]
InChIInChI=1S/2C54H88N.2BrH/c2*1-8-15-22-23-24-34-44-54(51-39-32-27-33-40-51,55(45-19-12-5,46-20-13-6)47-21-14-7)53(49-35-28-25-29-36-49,50-37-30-26-31-38-50)48-52(41-16-9-2,42-17-10-3)43-18-11-4;;/h2*25-33,35-40H,8-24,34,41-48H2,1-7H3;2*1H/q2*+1;;/p-2
InChIKeyCDDBUVDYCGJKOL-UHFFFAOYSA-L
MW1662.42 g/mol
LogP27.57
Rot. Bonds64

About bis(tributyl-(5,5-dibutyl-7,7,8-triphenylhexadecan-8-yl)azanium) dibromide

bis(tributyl-(5,5-dibutyl-7,7,8-triphenylhexadecan-8-yl)azanium) dibromide (PubChem CID 141289209) has the molecular formula C108H176Br2N2 and a molecular weight of 1662.42 g/mol. Its IUPAC name is bis(tributyl-(5,5-dibutyl-7,7,8-triphenylhexadecan-8-yl)azanium) dibromide.

Molecular Properties

Compound Namebis(tributyl-(5,5-dibutyl-7,7,8-triphenylhexadecan-8-yl)azanium) dibromide
PubChem CID141289209
Molecular FormulaC108H176Br2N2
Molecular Weight1662.42 g/mol
Exact Mass1659.22
IUPAC Namebis(tributyl-(5,5-dibutyl-7,7,8-triphenylhexadecan-8-yl)azanium) dibromide
SMILESCCCCCCCCC(c1ccccc1)(C(CC(CCCC)(CCCC)CCCC)(c1ccccc1)c1ccccc1)[N+](CCCC)(CCCC)CCCC.CCCCCCCCC(c1ccccc1)(C(CC(CCCC)(CCCC)CCCC)(c1ccccc1)c1ccccc1)[N+](CCCC)(CCCC)CCCC.[Br-].[Br-]
InChIInChI=1S/2C54H88N.2BrH/c2*1-8-15-22-23-24-34-44-54(51-39-32-27-33-40-51,55(45-19-12-5,46-20-13-6)47-21-14-7)53(49-35-28-25-29-36-49,50-37-30-26-31-38-50)48-52(41-16-9-2,42-17-10-3)43-18-11-4;;/h2*25-33,35-40H,8-24,34,41-48H2,1-7H3;2*1H/q2*+1;;/p-2
InChIKeyCDDBUVDYCGJKOL-UHFFFAOYSA-L
XLogP27.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds64
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001662.42
LogP ≤ 527.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-2-methyl-3-phenylnonadecan-3-yl)benzene
CID 21418823
2-methyl-3,3-diphenylnonadecan-2-amine;hydrobromide
CID 175600544
5-butylhexadecan-5-ylbenzene
CID 173084700
15-phenylnonacosan-15-ylbenzene
CID 141310981
diethyl-hexyl-[2-methyl-2-phenyl-3-(2-phenylpropan-2-yl)heptan-3-yl]azanium
CID 175181780
5-phenyltetradecan-5-ol
CID 175223116
5-phenylundecan-5-ol
CID 175525363
tributyl(4,4,4-triphenylbutyl)azanium
CID 118467118
1,1-diphenylbutylbenzene;tetrabutylazanium
CID 173340312
2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
1,1-diphenyldodecan-1-amine
CID 19925745

Frequently Asked Questions

What is the IUPAC name of bis(tributyl-(5,5-dibutyl-7,7,8-triphenylhexadecan-8-yl)azanium) dibromide?
The IUPAC name of bis(tributyl-(5,5-dibutyl-7,7,8-triphenylhexadecan-8-yl)azanium) dibromide (CID 141289209) is bis(tributyl-(5,5-dibutyl-7,7,8-triphenylhexadecan-8-yl)azanium) dibromide.
What is the SMILES notation for bis(tributyl-(5,5-dibutyl-7,7,8-triphenylhexadecan-8-yl)azanium) dibromide?
The canonical SMILES for bis(tributyl-(5,5-dibutyl-7,7,8-triphenylhexadecan-8-yl)azanium) dibromide is CCCCCCCCC(c1ccccc1)(C(CC(CCCC)(CCCC)CCCC)(c1ccccc1)c1ccccc1)[N+](CCCC)(CCCC)CCCC.CCCCCCCCC(c1ccccc1)(C(CC(CCCC)(CCCC)CCCC)(c1ccccc1)c1ccccc1)[N+](CCCC)(CCCC)CCCC.[Br-].[Br-].
What is the InChIKey of bis(tributyl-(5,5-dibutyl-7,7,8-triphenylhexadecan-8-yl)azanium) dibromide?
The InChIKey is CDDBUVDYCGJKOL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C54H88N.2BrH/c2*1-8-15-22-23-24-34-44-54(51-39-32-27-33-40-51,55(45-19-12-5,46-20-13-6)47-21-14-7)53(49-35-28-25-29-36-49,50-37-30-26-31-38-50)48-52(41-16-9-2,42-17-10-3)43-18-11-4;;/h2*25-33,35-40H,8-24,34,41-48H2,1-7H3;2*1H/q2*+1;;/p-2.
What are the key properties of bis(tributyl-(5,5-dibutyl-7,7,8-triphenylhexadecan-8-yl)azanium) dibromide?
bis(tributyl-(5,5-dibutyl-7,7,8-triphenylhexadecan-8-yl)azanium) dibromide has a molecular weight of 1662.42 g/mol, XLogP of 27.57, 64 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tributyl-(5,5-dibutyl-7,7,8-triphenylhexadecan-8-yl)azanium) dibromide is sourced from PubChem (CID 141289209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).