2-bromoethyl-butyl-hexyl-pentylazanium iodide

C17H37BrIN — CID 139954831

IUPAC2-bromoethyl-butyl-hexyl-pentylazanium iodide
SMILESCCCCCC[N+](CCBr)(CCCC)CCCCC.[I-]
InChIInChI=1S/C17H37BrN.HI/c1-4-7-10-12-16-19(17-13-18,14-9-6-3)15-11-8-5-2;/h4-17H2,1-3H3;1H/q+1;/p-1
InChIKeyCLLOQBIULRJTNX-UHFFFAOYSA-M
MW462.30 g/mol
LogP2.77
Rot. Bonds14

About 2-bromoethyl-butyl-hexyl-pentylazanium iodide

2-bromoethyl-butyl-hexyl-pentylazanium iodide (PubChem CID 139954831) has the molecular formula C17H37BrIN and a molecular weight of 462.30 g/mol. Its IUPAC name is 2-bromoethyl-butyl-hexyl-pentylazanium iodide.

Molecular Properties

Compound Name2-bromoethyl-butyl-hexyl-pentylazanium iodide
PubChem CID139954831
Molecular FormulaC17H37BrIN
Molecular Weight462.30 g/mol
Exact Mass461.12
IUPAC Name2-bromoethyl-butyl-hexyl-pentylazanium iodide
SMILESCCCCCC[N+](CCBr)(CCCC)CCCCC.[I-]
InChIInChI=1S/C17H37BrN.HI/c1-4-7-10-12-16-19(17-13-18,14-9-6-3)15-11-8-5-2;/h4-17H2,1-3H3;1H/q+1;/p-1
InChIKeyCLLOQBIULRJTNX-UHFFFAOYSA-M
XLogP2.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 52.77
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-bromoethyl-dibutyl-hexylazanium
CID 139954700
2-bromoethyl-hexyl-dipentylazanium iodide
CID 139954921
2-bromoethyl(tripentyl)azanium iodide
CID 139955337
2-bromoethyl-dihexyl-pentylazanium bromide
CID 139954982
2-bromoethyl-diethyl-hexadecylazanium
CID 14625474
butyl-heptyl-hexyl-pentylazanium iodide
CID 71382087
bromomethyl-dibutyl-hexylazanium iodide
CID 139955138
di(nonyl)-dipentylazanium iodide
CID 87777668
diheptyl-di(tetradecyl)azanium iodide
CID 87778887
dibutyl(diheptyl)azanium
CID 87534229
trioctyl(tetradecyl)azanium iodide
CID 87778484
tributyl(triacontyl)azanium
CID 153322884

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl-butyl-hexyl-pentylazanium iodide?
The IUPAC name of 2-bromoethyl-butyl-hexyl-pentylazanium iodide (CID 139954831) is 2-bromoethyl-butyl-hexyl-pentylazanium iodide.
What is the SMILES notation for 2-bromoethyl-butyl-hexyl-pentylazanium iodide?
The canonical SMILES for 2-bromoethyl-butyl-hexyl-pentylazanium iodide is CCCCCC[N+](CCBr)(CCCC)CCCCC.[I-].
What is the InChIKey of 2-bromoethyl-butyl-hexyl-pentylazanium iodide?
The InChIKey is CLLOQBIULRJTNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H37BrN.HI/c1-4-7-10-12-16-19(17-13-18,14-9-6-3)15-11-8-5-2;/h4-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-bromoethyl-butyl-hexyl-pentylazanium iodide?
2-bromoethyl-butyl-hexyl-pentylazanium iodide has a molecular weight of 462.30 g/mol, XLogP of 2.77, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl-butyl-hexyl-pentylazanium iodide is sourced from PubChem (CID 139954831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).