1,3-ditert-butylbenzene;dibutyl(phenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium

C40H66N2+2 — CID 159012165

IUPAC1,3-ditert-butylbenzene;dibutyl(phenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1.CC(C)c1cccc(C(C)C)c1[NH3+].CCCC[NH+](CCCC)c1ccccc1
InChIInChI=1S/C14H23N.C14H22.C12H19N/c1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-8(2)10-6-5-7-11(9(3)4)12(10)13/h7-11H,3-6,12-13H2,1-2H3;7-10H,1-6H3;5-9H,13H2,1-4H3/p+2
InChIKeyJSQAUKPBGPVYRN-UHFFFAOYSA-P
MW574.98 g/mol
LogP9.89
Rot. Bonds9

About 1,3-ditert-butylbenzene;dibutyl(phenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium

1,3-ditert-butylbenzene;dibutyl(phenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium (PubChem CID 159012165) has the molecular formula C40H66N2+2 and a molecular weight of 574.98 g/mol. Its IUPAC name is 1,3-ditert-butylbenzene;dibutyl(phenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium.

Molecular Properties

Compound Name1,3-ditert-butylbenzene;dibutyl(phenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium
PubChem CID159012165
Molecular FormulaC40H66N2+2
Molecular Weight574.98 g/mol
Exact Mass574.52
IUPAC Name1,3-ditert-butylbenzene;dibutyl(phenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1.CC(C)c1cccc(C(C)C)c1[NH3+].CCCC[NH+](CCCC)c1ccccc1
InChIInChI=1S/C14H23N.C14H22.C12H19N/c1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-8(2)10-6-5-7-11(9(3)4)12(10)13/h7-11H,3-6,12-13H2,1-2H3;7-10H,1-6H3;5-9H,13H2,1-4H3/p+2
InChIKeyJSQAUKPBGPVYRN-UHFFFAOYSA-P
XLogP9.89
TPSA32.08 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.98
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

dibutyl(phenyl)azanium;(2,6-ditert-butylphenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium
CID 158441680
bis([2,6-di(propan-2-yl)phenyl]azanium) dichloride
CID 139074965
tert-butylbenzene;hexane
CID 175254424
butyl-(5-ethyl-2-methyloctyl)-phenylazanium
CID 23123538
alumane;1,3-ditert-butylbenzene
CID 174392215
1-(2-propan-2-ylphenyl)pentan-1-amine
CID 171922235
magnesium;1,3-ditert-butylbenzene;dibromide
CID 174717429
heptyl-octadecyl-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 175728546
1-tert-butyl-3-[1-(3-tert-butylphenyl)propyl]benzene
CID 101326642
CID 142554279
CID 142554279
(3-methyl-2-phenyloctan-2-yl)benzene
CID 174435866
ethyl-(2-methylpentyl)-phenylazanium
CID 23123245

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butylbenzene;dibutyl(phenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium?
The IUPAC name of 1,3-ditert-butylbenzene;dibutyl(phenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium (CID 159012165) is 1,3-ditert-butylbenzene;dibutyl(phenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium.
What is the SMILES notation for 1,3-ditert-butylbenzene;dibutyl(phenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium?
The canonical SMILES for 1,3-ditert-butylbenzene;dibutyl(phenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium is CC(C)(C)c1cccc(C(C)(C)C)c1.CC(C)c1cccc(C(C)C)c1[NH3+].CCCC[NH+](CCCC)c1ccccc1.
What is the InChIKey of 1,3-ditert-butylbenzene;dibutyl(phenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium?
The InChIKey is JSQAUKPBGPVYRN-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H23N.C14H22.C12H19N/c1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-8(2)10-6-5-7-11(9(3)4)12(10)13/h7-11H,3-6,12-13H2,1-2H3;7-10H,1-6H3;5-9H,13H2,1-4H3/p+2.
What are the key properties of 1,3-ditert-butylbenzene;dibutyl(phenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium?
1,3-ditert-butylbenzene;dibutyl(phenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium has a molecular weight of 574.98 g/mol, XLogP of 9.89, 9 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butylbenzene;dibutyl(phenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium is sourced from PubChem (CID 159012165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).