3-bromopropyl-dihexyl-pentylazanium bromide

C20H43Br2N — CID 139954535

IUPAC3-bromopropyl-dihexyl-pentylazanium bromide
SMILESCCCCCC[N+](CCCBr)(CCCCC)CCCCCC.[Br-]
InChIInChI=1S/C20H43BrN.BrH/c1-4-7-10-13-18-22(20-15-16-21,17-12-9-6-3)19-14-11-8-5-2;/h4-20H2,1-3H3;1H/q+1;/p-1
InChIKeyBPJUWKSZHYWLJB-UHFFFAOYSA-M
MW457.38 g/mol
LogP3.94
Rot. Bonds17

About 3-bromopropyl-dihexyl-pentylazanium bromide

3-bromopropyl-dihexyl-pentylazanium bromide (PubChem CID 139954535) has the molecular formula C20H43Br2N and a molecular weight of 457.38 g/mol. Its IUPAC name is 3-bromopropyl-dihexyl-pentylazanium bromide.

Molecular Properties

Compound Name3-bromopropyl-dihexyl-pentylazanium bromide
PubChem CID139954535
Molecular FormulaC20H43Br2N
Molecular Weight457.38 g/mol
Exact Mass455.18
IUPAC Name3-bromopropyl-dihexyl-pentylazanium bromide
SMILESCCCCCC[N+](CCCBr)(CCCCC)CCCCCC.[Br-]
InChIInChI=1S/C20H43BrN.BrH/c1-4-7-10-13-18-22(20-15-16-21,17-12-9-6-3)19-14-11-8-5-2;/h4-20H2,1-3H3;1H/q+1;/p-1
InChIKeyBPJUWKSZHYWLJB-UHFFFAOYSA-M
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 53.94
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-dihexyl-pentylazanium bromide
CID 139954982
3-bromopropyl(tripropyl)azanium bromide
CID 86627325
bis(tetrahexylazanium) dibromide
CID 172733751
dodecyl(tripentyl)azanium bromide
CID 87778568
tris(trihexyl(tetradecyl)azanium);tribromide
CID 170566569
trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide
CID 86139253
3-bromopropyl-dimethyl-tridecylazanium bromide
CID 139953631
2-bromoethyl-dibutyl-hexylazanium
CID 139954700
2-bromoethyl-hexyl-dipentylazanium iodide
CID 139954921
tributyl(dodecyl)azanium bromide
CID 19858509
dibutyl(dihexadecyl)azanium bromide
CID 87776722
tributyl(octacosyl)azanium bromide
CID 153322850

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl-dihexyl-pentylazanium bromide?
The IUPAC name of 3-bromopropyl-dihexyl-pentylazanium bromide (CID 139954535) is 3-bromopropyl-dihexyl-pentylazanium bromide.
What is the SMILES notation for 3-bromopropyl-dihexyl-pentylazanium bromide?
The canonical SMILES for 3-bromopropyl-dihexyl-pentylazanium bromide is CCCCCC[N+](CCCBr)(CCCCC)CCCCCC.[Br-].
What is the InChIKey of 3-bromopropyl-dihexyl-pentylazanium bromide?
The InChIKey is BPJUWKSZHYWLJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H43BrN.BrH/c1-4-7-10-13-18-22(20-15-16-21,17-12-9-6-3)19-14-11-8-5-2;/h4-20H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-bromopropyl-dihexyl-pentylazanium bromide?
3-bromopropyl-dihexyl-pentylazanium bromide has a molecular weight of 457.38 g/mol, XLogP of 3.94, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl-dihexyl-pentylazanium bromide is sourced from PubChem (CID 139954535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).