bromomethyl-dibutyl-pentylazanium bromide

C14H31Br2N — CID 139955693

IUPACbromomethyl-dibutyl-pentylazanium bromide
SMILESCCCCC[N+](CBr)(CCCC)CCCC.[Br-]
InChIInChI=1S/C14H31BrN.BrH/c1-4-7-10-13-16(14-15,11-8-5-2)12-9-6-3;/h4-14H2,1-3H3;1H/q+1;/p-1
InChIKeyWUKMWOBDFFJEAS-UHFFFAOYSA-M
MW373.22 g/mol
LogP1.95
Rot. Bonds11

About bromomethyl-dibutyl-pentylazanium bromide

bromomethyl-dibutyl-pentylazanium bromide (PubChem CID 139955693) has the molecular formula C14H31Br2N and a molecular weight of 373.22 g/mol. Its IUPAC name is bromomethyl-dibutyl-pentylazanium bromide.

Molecular Properties

Compound Namebromomethyl-dibutyl-pentylazanium bromide
PubChem CID139955693
Molecular FormulaC14H31Br2N
Molecular Weight373.22 g/mol
Exact Mass371.08
IUPAC Namebromomethyl-dibutyl-pentylazanium bromide
SMILESCCCCC[N+](CBr)(CCCC)CCCC.[Br-]
InChIInChI=1S/C14H31BrN.BrH/c1-4-7-10-13-16(14-15,11-8-5-2)12-9-6-3;/h4-14H2,1-3H3;1H/q+1;/p-1
InChIKeyWUKMWOBDFFJEAS-UHFFFAOYSA-M
XLogP1.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 51.95
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-butyl-hexyl-pentylazanium
CID 139954516
bromomethyl-dibutyl-hexylazanium iodide
CID 139955138
bromomethyl(tripentyl)azanium chloride
CID 139955651
tributyl(dodecyl)azanium bromide
CID 19858509
dibutyl(dihexadecyl)azanium bromide
CID 87776722
tributyl(octacosyl)azanium bromide
CID 153322850
butyl(tripentyl)azanium
CID 14022644
trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide
CID 86139253
tributyl(triacontyl)azanium
CID 153322884
tributyl(hexadecyl)azanium
CID 3083031
tributyl(heptyl)azanium
CID 5003685
bis(tetrahexylazanium) dibromide
CID 172733751

Frequently Asked Questions

What is the IUPAC name of bromomethyl-dibutyl-pentylazanium bromide?
The IUPAC name of bromomethyl-dibutyl-pentylazanium bromide (CID 139955693) is bromomethyl-dibutyl-pentylazanium bromide.
What is the SMILES notation for bromomethyl-dibutyl-pentylazanium bromide?
The canonical SMILES for bromomethyl-dibutyl-pentylazanium bromide is CCCCC[N+](CBr)(CCCC)CCCC.[Br-].
What is the InChIKey of bromomethyl-dibutyl-pentylazanium bromide?
The InChIKey is WUKMWOBDFFJEAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H31BrN.BrH/c1-4-7-10-13-16(14-15,11-8-5-2)12-9-6-3;/h4-14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of bromomethyl-dibutyl-pentylazanium bromide?
bromomethyl-dibutyl-pentylazanium bromide has a molecular weight of 373.22 g/mol, XLogP of 1.95, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl-dibutyl-pentylazanium bromide is sourced from PubChem (CID 139955693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).