tributyl-[1,16-dichloro-16-(tributylazaniumyl)hexadecyl]azanium

C40H84Cl2N2+2 — CID 87746086

IUPACtributyl-[1,16-dichloro-16-(tributylazaniumyl)hexadecyl]azanium
SMILESCCCC[N+](CCCC)(CCCC)C(Cl)CCCCCCCCCCCCCCC(Cl)[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C40H84Cl2N2/c1-7-13-33-43(34-14-8-2,35-15-9-3)39(41)31-29-27-25-23-21-19-20-22-24-26-28-30-32-40(42)44(36-16-10-4,37-17-11-5)38-18-12-6/h39-40H,7-38H2,1-6H3/q+2
InChIKeyMYEMXBWMKZBXFB-UHFFFAOYSA-N
MW664.03 g/mol
LogP14.01
Rot. Bonds35

About tributyl-[1,16-dichloro-16-(tributylazaniumyl)hexadecyl]azanium

tributyl-[1,16-dichloro-16-(tributylazaniumyl)hexadecyl]azanium (PubChem CID 87746086) has the molecular formula C40H84Cl2N2+2 and a molecular weight of 664.03 g/mol. Its IUPAC name is tributyl-[1,16-dichloro-16-(tributylazaniumyl)hexadecyl]azanium.

Molecular Properties

Compound Nametributyl-[1,16-dichloro-16-(tributylazaniumyl)hexadecyl]azanium
PubChem CID87746086
Molecular FormulaC40H84Cl2N2+2
Molecular Weight664.03 g/mol
Exact Mass662.60
IUPAC Nametributyl-[1,16-dichloro-16-(tributylazaniumyl)hexadecyl]azanium
SMILESCCCC[N+](CCCC)(CCCC)C(Cl)CCCCCCCCCCCCCCC(Cl)[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C40H84Cl2N2/c1-7-13-33-43(34-14-8-2,35-15-9-3)39(41)31-29-27-25-23-21-19-20-22-24-26-28-30-32-40(42)44(36-16-10-4,37-17-11-5)38-18-12-6/h39-40H,7-38H2,1-6H3/q+2
InChIKeyMYEMXBWMKZBXFB-UHFFFAOYSA-N
XLogP14.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.03
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1,12-dichloro-12-(trioctylazaniumyl)dodecyl]-trioctylazanium
CID 87306483
dibutyl-octadecyl-tetradecan-5-ylazanium
CID 87948519
tributyl(pentan-2-yl)azanium chloride
CID 87105344
17-chlorotritriacontane
CID 87852962
1,1-dichloroheptane
CID 13184
tris-decyl(dodecan-3-yl)azanium
CID 157450387
tributyl(1-carboxydodecyl)azanium
CID 87850876
2-(tributylazaniumyl)dodecanoate
CID 20818039
tributyl(heptan-3-yl)azanium hydroxide
CID 87346381
tributyl(4,4-dichlorobutyl)azanium chloride
CID 158270189
dibutyl-ethyl-hexan-2-ylazanium
CID 175384713
4-chloropentadecane
CID 63459834

Frequently Asked Questions

What is the IUPAC name of tributyl-[1,16-dichloro-16-(tributylazaniumyl)hexadecyl]azanium?
The IUPAC name of tributyl-[1,16-dichloro-16-(tributylazaniumyl)hexadecyl]azanium (CID 87746086) is tributyl-[1,16-dichloro-16-(tributylazaniumyl)hexadecyl]azanium.
What is the SMILES notation for tributyl-[1,16-dichloro-16-(tributylazaniumyl)hexadecyl]azanium?
The canonical SMILES for tributyl-[1,16-dichloro-16-(tributylazaniumyl)hexadecyl]azanium is CCCC[N+](CCCC)(CCCC)C(Cl)CCCCCCCCCCCCCCC(Cl)[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of tributyl-[1,16-dichloro-16-(tributylazaniumyl)hexadecyl]azanium?
The InChIKey is MYEMXBWMKZBXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H84Cl2N2/c1-7-13-33-43(34-14-8-2,35-15-9-3)39(41)31-29-27-25-23-21-19-20-22-24-26-28-30-32-40(42)44(36-16-10-4,37-17-11-5)38-18-12-6/h39-40H,7-38H2,1-6H3/q+2.
What are the key properties of tributyl-[1,16-dichloro-16-(tributylazaniumyl)hexadecyl]azanium?
tributyl-[1,16-dichloro-16-(tributylazaniumyl)hexadecyl]azanium has a molecular weight of 664.03 g/mol, XLogP of 14.01, 35 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[1,16-dichloro-16-(tributylazaniumyl)hexadecyl]azanium is sourced from PubChem (CID 87746086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).