bromomethyl-butyl-hexyl-pentylazanium

C16H35BrN+ — CID 139954516

IUPACbromomethyl-butyl-hexyl-pentylazanium
SMILESCCCCCC[N+](CBr)(CCCC)CCCCC
InChIInChI=1S/C16H35BrN/c1-4-7-10-12-15-18(16-17,13-9-6-3)14-11-8-5-2/h4-16H2,1-3H3/q+1
InChIKeyHAGDIKORCWMXGF-UHFFFAOYSA-N
MW321.37 g/mol
LogP5.73
Rot. Bonds13

About bromomethyl-butyl-hexyl-pentylazanium

bromomethyl-butyl-hexyl-pentylazanium (PubChem CID 139954516) has the molecular formula C16H35BrN+ and a molecular weight of 321.37 g/mol. Its IUPAC name is bromomethyl-butyl-hexyl-pentylazanium.

Molecular Properties

Compound Namebromomethyl-butyl-hexyl-pentylazanium
PubChem CID139954516
Molecular FormulaC16H35BrN+
Molecular Weight321.37 g/mol
Exact Mass320.19
IUPAC Namebromomethyl-butyl-hexyl-pentylazanium
SMILESCCCCCC[N+](CBr)(CCCC)CCCCC
InChIInChI=1S/C16H35BrN/c1-4-7-10-12-15-18(16-17,13-9-6-3)14-11-8-5-2/h4-16H2,1-3H3/q+1
InChIKeyHAGDIKORCWMXGF-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.37
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bromomethyl-dibutyl-hexylazanium iodide
CID 139955138
bromomethyl-dibutyl-pentylazanium bromide
CID 139955693
bromomethyl(tripentyl)azanium chloride
CID 139955651
dibutyl(diheptyl)azanium
CID 87534229
tributyl(hexadecyl)azanium
CID 3083031
tributyl(heptyl)azanium
CID 5003685
tributyl(triacontyl)azanium
CID 153322884
2-bromoethyl-dibutyl-hexylazanium
CID 139954700
tributyl(dodecyl)azanium bromide
CID 19858509
tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide
CID 15376281
butyl-heptyl-hexyl-pentylazanium iodide
CID 71382087
dibutyl(dihexadecyl)azanium bromide
CID 87776722

Frequently Asked Questions

What is the IUPAC name of bromomethyl-butyl-hexyl-pentylazanium?
The IUPAC name of bromomethyl-butyl-hexyl-pentylazanium (CID 139954516) is bromomethyl-butyl-hexyl-pentylazanium.
What is the SMILES notation for bromomethyl-butyl-hexyl-pentylazanium?
The canonical SMILES for bromomethyl-butyl-hexyl-pentylazanium is CCCCCC[N+](CBr)(CCCC)CCCCC.
What is the InChIKey of bromomethyl-butyl-hexyl-pentylazanium?
The InChIKey is HAGDIKORCWMXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35BrN/c1-4-7-10-12-15-18(16-17,13-9-6-3)14-11-8-5-2/h4-16H2,1-3H3/q+1.
What are the key properties of bromomethyl-butyl-hexyl-pentylazanium?
bromomethyl-butyl-hexyl-pentylazanium has a molecular weight of 321.37 g/mol, XLogP of 5.73, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl-butyl-hexyl-pentylazanium is sourced from PubChem (CID 139954516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).