3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide

C20H35BrClN — CID 12951769

IUPAC3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide
SMILESCCCCCCC[N+](CC)(CC)CCCc1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C20H35ClN.BrH/c1-4-7-8-9-10-17-22(5-2,6-3)18-11-12-19-13-15-20(21)16-14-19;/h13-16H,4-12,17-18H2,1-3H3;1H/q+1;/p-1
InChIKeyNEVGZXFOXHZDAQ-UHFFFAOYSA-M
MW404.86 g/mol
LogP3.10
Rot. Bonds12

About 3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide

3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide (PubChem CID 12951769) has the molecular formula C20H35BrClN and a molecular weight of 404.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide.

Molecular Properties

Compound Name3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide
PubChem CID12951769
Molecular FormulaC20H35BrClN
Molecular Weight404.86 g/mol
Exact Mass403.16
IUPAC Name3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide
SMILESCCCCCCC[N+](CC)(CC)CCCc1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C20H35ClN.BrH/c1-4-7-8-9-10-17-22(5-2,6-3)18-11-12-19-13-15-20(21)16-14-19;/h13-16H,4-12,17-18H2,1-3H3;1H/q+1;/p-1
InChIKeyNEVGZXFOXHZDAQ-UHFFFAOYSA-M
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 53.10
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

diethyl-hexyl-(3-phenylpropyl)azanium bromide
CID 12951746
diethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium
CID 12951761
triethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride
CID 19907413
diethyl-heptyl-octylazanium bromide
CID 88763250
trihexyl(3-phenylpropyl)azanium hydroxide
CID 175394701
diethyl-heptyl-[4-(4-methylphenyl)butyl]azanium;1-methyl-4-methylsulfanylbenzene
CID 176697815
diethyl(dipentyl)azanium bromide
CID 87777355
dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium
CID 102081750
diethyl-di(pentadecyl)azanium
CID 14009104
diethyl-di(icosyl)azanium
CID 14009114
1-chloro-4-(7-hexoxyheptyl)benzene
CID 54103905
(4-chlorophenyl)methyl-dimethyl-octylazanium
CID 23275563

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide?
The IUPAC name of 3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide (CID 12951769) is 3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide.
What is the SMILES notation for 3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide?
The canonical SMILES for 3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide is CCCCCCC[N+](CC)(CC)CCCc1ccc(Cl)cc1.[Br-].
What is the InChIKey of 3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide?
The InChIKey is NEVGZXFOXHZDAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H35ClN.BrH/c1-4-7-8-9-10-17-22(5-2,6-3)18-11-12-19-13-15-20(21)16-14-19;/h13-16H,4-12,17-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide?
3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide has a molecular weight of 404.86 g/mol, XLogP of 3.10, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide is sourced from PubChem (CID 12951769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).