2-bromoethyl-dihexyl-pentylazanium bromide

C19H41Br2N — CID 139954982

IUPAC2-bromoethyl-dihexyl-pentylazanium bromide
SMILESCCCCCC[N+](CCBr)(CCCCC)CCCCCC.[Br-]
InChIInChI=1S/C19H41BrN.BrH/c1-4-7-10-13-17-21(19-15-20,16-12-9-6-3)18-14-11-8-5-2;/h4-19H2,1-3H3;1H/q+1;/p-1
InChIKeyPIZRXQRZRKUTPF-UHFFFAOYSA-M
MW443.35 g/mol
LogP3.55
Rot. Bonds16

About 2-bromoethyl-dihexyl-pentylazanium bromide

2-bromoethyl-dihexyl-pentylazanium bromide (PubChem CID 139954982) has the molecular formula C19H41Br2N and a molecular weight of 443.35 g/mol. Its IUPAC name is 2-bromoethyl-dihexyl-pentylazanium bromide.

Molecular Properties

Compound Name2-bromoethyl-dihexyl-pentylazanium bromide
PubChem CID139954982
Molecular FormulaC19H41Br2N
Molecular Weight443.35 g/mol
Exact Mass441.16
IUPAC Name2-bromoethyl-dihexyl-pentylazanium bromide
SMILESCCCCCC[N+](CCBr)(CCCCC)CCCCCC.[Br-]
InChIInChI=1S/C19H41BrN.BrH/c1-4-7-10-13-17-21(19-15-20,16-12-9-6-3)18-14-11-8-5-2;/h4-19H2,1-3H3;1H/q+1;/p-1
InChIKeyPIZRXQRZRKUTPF-UHFFFAOYSA-M
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 53.55
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': '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-butyl-hexyl-pentylazanium iodide
CID 139954831
2-bromoethyl(tripentyl)azanium iodide
CID 139955337
2-bromoethyl-diethyl-hexadecylazanium
CID 14625474
3-bromopropyl-dihexyl-pentylazanium bromide
CID 139954535
trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide
CID 86139253
dodecyl(tripentyl)azanium bromide
CID 87778568
tris(trihexyl(tetradecyl)azanium);tribromide
CID 170566569
bis(tetrahexylazanium) dibromide
CID 172733751
tributyl(octacosyl)azanium bromide
CID 153322850
dibutyl(dihexadecyl)azanium bromide
CID 87776722

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl-dihexyl-pentylazanium bromide?
The IUPAC name of 2-bromoethyl-dihexyl-pentylazanium bromide (CID 139954982) is 2-bromoethyl-dihexyl-pentylazanium bromide.
What is the SMILES notation for 2-bromoethyl-dihexyl-pentylazanium bromide?
The canonical SMILES for 2-bromoethyl-dihexyl-pentylazanium bromide is CCCCCC[N+](CCBr)(CCCCC)CCCCCC.[Br-].
What is the InChIKey of 2-bromoethyl-dihexyl-pentylazanium bromide?
The InChIKey is PIZRXQRZRKUTPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H41BrN.BrH/c1-4-7-10-13-17-21(19-15-20,16-12-9-6-3)18-14-11-8-5-2;/h4-19H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-bromoethyl-dihexyl-pentylazanium bromide?
2-bromoethyl-dihexyl-pentylazanium bromide has a molecular weight of 443.35 g/mol, XLogP of 3.55, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl-dihexyl-pentylazanium bromide is sourced from PubChem (CID 139954982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).