diethyl-hexyl-[2-methyl-2-phenyl-3-(2-phenylpropan-2-yl)heptan-3-yl]azanium

C33H54N+ — CID 175181780

IUPACdiethyl-hexyl-[2-methyl-2-phenyl-3-(2-phenylpropan-2-yl)heptan-3-yl]azanium
SMILESCCCCCC[N+](CC)(CC)C(CCCC)(C(C)(C)c1ccccc1)C(C)(C)c1ccccc1
InChIInChI=1S/C33H54N/c1-9-13-15-22-28-34(11-3,12-4)33(27-14-10-2,31(5,6)29-23-18-16-19-24-29)32(7,8)30-25-20-17-21-26-30/h16-21,23-26H,9-15,22,27-28H2,1-8H3/q+1
InChIKeyYNEACUOXJFTBEV-UHFFFAOYSA-N
MW464.80 g/mol
LogP9.31
Rot. Bonds15

About diethyl-hexyl-[2-methyl-2-phenyl-3-(2-phenylpropan-2-yl)heptan-3-yl]azanium

diethyl-hexyl-[2-methyl-2-phenyl-3-(2-phenylpropan-2-yl)heptan-3-yl]azanium (PubChem CID 175181780) has the molecular formula C33H54N+ and a molecular weight of 464.80 g/mol. Its IUPAC name is diethyl-hexyl-[2-methyl-2-phenyl-3-(2-phenylpropan-2-yl)heptan-3-yl]azanium.

Molecular Properties

Compound Namediethyl-hexyl-[2-methyl-2-phenyl-3-(2-phenylpropan-2-yl)heptan-3-yl]azanium
PubChem CID175181780
Molecular FormulaC33H54N+
Molecular Weight464.80 g/mol
Exact Mass464.43
IUPAC Namediethyl-hexyl-[2-methyl-2-phenyl-3-(2-phenylpropan-2-yl)heptan-3-yl]azanium
SMILESCCCCCC[N+](CC)(CC)C(CCCC)(C(C)(C)c1ccccc1)C(C)(C)c1ccccc1
InChIInChI=1S/C33H54N/c1-9-13-15-22-28-34(11-3,12-4)33(27-14-10-2,31(5,6)29-23-18-16-19-24-29)32(7,8)30-25-20-17-21-26-30/h16-21,23-26H,9-15,22,27-28H2,1-8H3/q+1
InChIKeyYNEACUOXJFTBEV-UHFFFAOYSA-N
XLogP9.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.80
LogP ≤ 59.31
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

hexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium
CID 151761205
tert-butylbenzene;hexane
CID 175254424
5-butylhexadecan-5-ylbenzene
CID 173084700
N-(3,3,3-triphenylpropyl)hexan-1-amine
CID 69396005
15-phenylnonacosan-15-ylbenzene
CID 141310981
bis(tributyl-(5,5-dibutyl-7,7,8-triphenylhexadecan-8-yl)azanium) dibromide
CID 141289209
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-phenyldecan-2-amine
CID 63408050
1,2-diphenylbut-3-en-2-yl(trihexyl)azanium
CID 88769389

Frequently Asked Questions

What is the IUPAC name of diethyl-hexyl-[2-methyl-2-phenyl-3-(2-phenylpropan-2-yl)heptan-3-yl]azanium?
The IUPAC name of diethyl-hexyl-[2-methyl-2-phenyl-3-(2-phenylpropan-2-yl)heptan-3-yl]azanium (CID 175181780) is diethyl-hexyl-[2-methyl-2-phenyl-3-(2-phenylpropan-2-yl)heptan-3-yl]azanium.
What is the SMILES notation for diethyl-hexyl-[2-methyl-2-phenyl-3-(2-phenylpropan-2-yl)heptan-3-yl]azanium?
The canonical SMILES for diethyl-hexyl-[2-methyl-2-phenyl-3-(2-phenylpropan-2-yl)heptan-3-yl]azanium is CCCCCC[N+](CC)(CC)C(CCCC)(C(C)(C)c1ccccc1)C(C)(C)c1ccccc1.
What is the InChIKey of diethyl-hexyl-[2-methyl-2-phenyl-3-(2-phenylpropan-2-yl)heptan-3-yl]azanium?
The InChIKey is YNEACUOXJFTBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N/c1-9-13-15-22-28-34(11-3,12-4)33(27-14-10-2,31(5,6)29-23-18-16-19-24-29)32(7,8)30-25-20-17-21-26-30/h16-21,23-26H,9-15,22,27-28H2,1-8H3/q+1.
What are the key properties of diethyl-hexyl-[2-methyl-2-phenyl-3-(2-phenylpropan-2-yl)heptan-3-yl]azanium?
diethyl-hexyl-[2-methyl-2-phenyl-3-(2-phenylpropan-2-yl)heptan-3-yl]azanium has a molecular weight of 464.80 g/mol, XLogP of 9.31, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-hexyl-[2-methyl-2-phenyl-3-(2-phenylpropan-2-yl)heptan-3-yl]azanium is sourced from PubChem (CID 175181780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).