diethyl-hexyl-(3-phenylpropyl)azanium bromide

C19H34BrN — CID 12951746

IUPACdiethyl-hexyl-(3-phenylpropyl)azanium bromide
SMILESCCCCCC[N+](CC)(CC)CCCc1ccccc1.[Br-]
InChIInChI=1S/C19H34N.BrH/c1-4-7-8-12-17-20(5-2,6-3)18-13-16-19-14-10-9-11-15-19;/h9-11,14-15H,4-8,12-13,16-18H2,1-3H3;1H/q+1;/p-1
InChIKeyLNICCDXXQQMJMR-UHFFFAOYSA-M
MW356.39 g/mol
LogP2.06
Rot. Bonds11

About diethyl-hexyl-(3-phenylpropyl)azanium bromide

diethyl-hexyl-(3-phenylpropyl)azanium bromide (PubChem CID 12951746) has the molecular formula C19H34BrN and a molecular weight of 356.39 g/mol. Its IUPAC name is diethyl-hexyl-(3-phenylpropyl)azanium bromide.

Molecular Properties

Compound Namediethyl-hexyl-(3-phenylpropyl)azanium bromide
PubChem CID12951746
Molecular FormulaC19H34BrN
Molecular Weight356.39 g/mol
Exact Mass355.19
IUPAC Namediethyl-hexyl-(3-phenylpropyl)azanium bromide
SMILESCCCCCC[N+](CC)(CC)CCCc1ccccc1.[Br-]
InChIInChI=1S/C19H34N.BrH/c1-4-7-8-12-17-20(5-2,6-3)18-13-16-19-14-10-9-11-15-19;/h9-11,14-15H,4-8,12-13,16-18H2,1-3H3;1H/q+1;/p-1
InChIKeyLNICCDXXQQMJMR-UHFFFAOYSA-M
XLogP2.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.06
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

trihexyl(3-phenylpropyl)azanium hydroxide
CID 175394701
benzyl-diethyl-octylazanium bromide
CID 71430300
triethyl(3-phenylpropyl)azanium
CID 54135056
3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide
CID 12951769
hexadecyl-dimethyl-(3-phenylpropyl)azanium
CID 71351064
dodecylbenzene;sulfane
CID 20560423
dibenzyl(dihexyl)azanium bromide
CID 87778689
tribenzyl(tetradecyl)azanium bromide
CID 87777599
benzyl(triheptyl)azanium bromide
CID 88807131
benzyl-diethyl-tetradecylazanium;N,N-dimethylmethanamine;bromide;hydrochloride
CID 173100676
pentanonacontylbenzene
CID 165359347
octylbenzene
CID 16607

Frequently Asked Questions

What is the IUPAC name of diethyl-hexyl-(3-phenylpropyl)azanium bromide?
The IUPAC name of diethyl-hexyl-(3-phenylpropyl)azanium bromide (CID 12951746) is diethyl-hexyl-(3-phenylpropyl)azanium bromide.
What is the SMILES notation for diethyl-hexyl-(3-phenylpropyl)azanium bromide?
The canonical SMILES for diethyl-hexyl-(3-phenylpropyl)azanium bromide is CCCCCC[N+](CC)(CC)CCCc1ccccc1.[Br-].
What is the InChIKey of diethyl-hexyl-(3-phenylpropyl)azanium bromide?
The InChIKey is LNICCDXXQQMJMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H34N.BrH/c1-4-7-8-12-17-20(5-2,6-3)18-13-16-19-14-10-9-11-15-19;/h9-11,14-15H,4-8,12-13,16-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of diethyl-hexyl-(3-phenylpropyl)azanium bromide?
diethyl-hexyl-(3-phenylpropyl)azanium bromide has a molecular weight of 356.39 g/mol, XLogP of 2.06, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-hexyl-(3-phenylpropyl)azanium bromide is sourced from PubChem (CID 12951746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).