2-bromoethyl-hexyl-dipentylazanium iodide

C18H39BrIN — CID 139954921

IUPAC2-bromoethyl-hexyl-dipentylazanium iodide
SMILESCCCCCC[N+](CCBr)(CCCCC)CCCCC.[I-]
InChIInChI=1S/C18H39BrN.HI/c1-4-7-10-13-17-20(18-14-19,15-11-8-5-2)16-12-9-6-3;/h4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyKMUULDFGLSLMNG-UHFFFAOYSA-M
MW476.33 g/mol
LogP3.16
Rot. Bonds15

About 2-bromoethyl-hexyl-dipentylazanium iodide

2-bromoethyl-hexyl-dipentylazanium iodide (PubChem CID 139954921) has the molecular formula C18H39BrIN and a molecular weight of 476.33 g/mol. Its IUPAC name is 2-bromoethyl-hexyl-dipentylazanium iodide.

Molecular Properties

Compound Name2-bromoethyl-hexyl-dipentylazanium iodide
PubChem CID139954921
Molecular FormulaC18H39BrIN
Molecular Weight476.33 g/mol
Exact Mass475.13
IUPAC Name2-bromoethyl-hexyl-dipentylazanium iodide
SMILESCCCCCC[N+](CCBr)(CCCCC)CCCCC.[I-]
InChIInChI=1S/C18H39BrN.HI/c1-4-7-10-13-17-20(18-14-19,15-11-8-5-2)16-12-9-6-3;/h4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyKMUULDFGLSLMNG-UHFFFAOYSA-M
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 53.16
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-butyl-hexyl-pentylazanium iodide
CID 139954831
2-bromoethyl(tripentyl)azanium iodide
CID 139955337
2-bromoethyl-dibutyl-hexylazanium
CID 139954700
2-bromoethyl-dihexyl-pentylazanium bromide
CID 139954982
2-bromoethyl-diethyl-hexadecylazanium
CID 14625474
trioctyl(tetradecyl)azanium iodide
CID 87778484
triheptyl(nonyl)azanium iodide
CID 87778959
di(nonyl)-dipentylazanium iodide
CID 87777668
diheptyl-di(tetradecyl)azanium iodide
CID 87778887
3-bromopropyl-dihexyl-pentylazanium bromide
CID 139954535
butyl-heptyl-hexyl-pentylazanium iodide
CID 71382087
hexadecyl(trihexyl)azanium
CID 19021069

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl-hexyl-dipentylazanium iodide?
The IUPAC name of 2-bromoethyl-hexyl-dipentylazanium iodide (CID 139954921) is 2-bromoethyl-hexyl-dipentylazanium iodide.
What is the SMILES notation for 2-bromoethyl-hexyl-dipentylazanium iodide?
The canonical SMILES for 2-bromoethyl-hexyl-dipentylazanium iodide is CCCCCC[N+](CCBr)(CCCCC)CCCCC.[I-].
What is the InChIKey of 2-bromoethyl-hexyl-dipentylazanium iodide?
The InChIKey is KMUULDFGLSLMNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H39BrN.HI/c1-4-7-10-13-17-20(18-14-19,15-11-8-5-2)16-12-9-6-3;/h4-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-bromoethyl-hexyl-dipentylazanium iodide?
2-bromoethyl-hexyl-dipentylazanium iodide has a molecular weight of 476.33 g/mol, XLogP of 3.16, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl-hexyl-dipentylazanium iodide is sourced from PubChem (CID 139954921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).