dibutyl(phenyl)azanium;(2,6-ditert-butylphenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium

C40H68N3+3 — CID 158441680

IUPACdibutyl(phenyl)azanium;(2,6-ditert-butylphenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1[NH3+].CC(C)c1cccc(C(C)C)c1[NH3+].CCCC[NH+](CCCC)c1ccccc1
InChIInChI=1S/2C14H23N.C12H19N/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;1-8(2)10-6-5-7-11(9(3)4)12(10)13/h7-9H,15H2,1-6H3;7-11H,3-6,12-13H2,1-2H3;5-9H,13H2,1-4H3/p+3
InChIKeyHCWVUGVPLMPMPF-UHFFFAOYSA-Q
MW591.01 g/mol
LogP8.77
Rot. Bonds9

About dibutyl(phenyl)azanium;(2,6-ditert-butylphenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium

dibutyl(phenyl)azanium;(2,6-ditert-butylphenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium (PubChem CID 158441680) has the molecular formula C40H68N3+3 and a molecular weight of 591.01 g/mol. Its IUPAC name is dibutyl(phenyl)azanium;(2,6-ditert-butylphenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium.

Molecular Properties

Compound Namedibutyl(phenyl)azanium;(2,6-ditert-butylphenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium
PubChem CID158441680
Molecular FormulaC40H68N3+3
Molecular Weight591.01 g/mol
Exact Mass590.54
IUPAC Namedibutyl(phenyl)azanium;(2,6-ditert-butylphenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1[NH3+].CC(C)c1cccc(C(C)C)c1[NH3+].CCCC[NH+](CCCC)c1ccccc1
InChIInChI=1S/2C14H23N.C12H19N/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;1-8(2)10-6-5-7-11(9(3)4)12(10)13/h7-9H,15H2,1-6H3;7-11H,3-6,12-13H2,1-2H3;5-9H,13H2,1-4H3/p+3
InChIKeyHCWVUGVPLMPMPF-UHFFFAOYSA-Q
XLogP8.77
TPSA59.72 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.01
LogP ≤ 58.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Analyze dibutyl(phenyl)azanium;(2,6-ditert-butylphenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium with MolForge

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Related Compounds

1,3-ditert-butylbenzene;dibutyl(phenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium
CID 159012165
bis([2,6-di(propan-2-yl)phenyl]azanium) dichloride
CID 139074965
1-tert-butyl-2,3-di(propan-2-yl)benzene
CID 58827360
2-tert-butyl-6-[1-(3-tert-butyl-2-hydroxyphenyl)hexyl]phenol
CID 15123945
2-tert-butyl-6-propan-2-ylbenzenethiol
CID 175036123
butyl-(5-ethyl-2-methyloctyl)-phenylazanium
CID 23123538
1-(2-tert-butylphenyl)-N-ethylethanamine
CID 115765369
1-tert-butyl-2-methyl-3-propan-2-ylbenzene;ethane;uranium;dihydrofluoride
CID 177342998
(2S)-2-(2-propan-2-ylphenyl)butan-2-ol
CID 97294103
1-tert-butyl-2-methoxy-3-propan-2-ylbenzene
CID 58817173
1-(2-tert-butylphenyl)-N-propylpentan-1-amine
CID 115832932
heptyl-octadecyl-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 175728546

Frequently Asked Questions

What is the IUPAC name of dibutyl(phenyl)azanium;(2,6-ditert-butylphenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium?
The IUPAC name of dibutyl(phenyl)azanium;(2,6-ditert-butylphenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium (CID 158441680) is dibutyl(phenyl)azanium;(2,6-ditert-butylphenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium.
What is the SMILES notation for dibutyl(phenyl)azanium;(2,6-ditert-butylphenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium?
The canonical SMILES for dibutyl(phenyl)azanium;(2,6-ditert-butylphenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium is CC(C)(C)c1cccc(C(C)(C)C)c1[NH3+].CC(C)c1cccc(C(C)C)c1[NH3+].CCCC[NH+](CCCC)c1ccccc1.
What is the InChIKey of dibutyl(phenyl)azanium;(2,6-ditert-butylphenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium?
The InChIKey is HCWVUGVPLMPMPF-UHFFFAOYSA-Q. The full InChI is InChI=1S/2C14H23N.C12H19N/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;1-8(2)10-6-5-7-11(9(3)4)12(10)13/h7-9H,15H2,1-6H3;7-11H,3-6,12-13H2,1-2H3;5-9H,13H2,1-4H3/p+3.
What are the key properties of dibutyl(phenyl)azanium;(2,6-ditert-butylphenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium?
dibutyl(phenyl)azanium;(2,6-ditert-butylphenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium has a molecular weight of 591.01 g/mol, XLogP of 8.77, 9 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl(phenyl)azanium;(2,6-ditert-butylphenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium is sourced from PubChem (CID 158441680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).