bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate

C17H30BrNO3S — CID 139953190

IUPACbromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate
SMILESCCCCCCC[N+](C)(C)CBr.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H23BrN.C7H8O3S/c1-4-5-6-7-8-9-12(2,3)10-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-10H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyTVUKLUHLFMVQIH-UHFFFAOYSA-M
MW408.40 g/mol
LogP4.28
Rot. Bonds8

About bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate

bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate (PubChem CID 139953190) has the molecular formula C17H30BrNO3S and a molecular weight of 408.40 g/mol. Its IUPAC name is bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namebromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate
PubChem CID139953190
Molecular FormulaC17H30BrNO3S
Molecular Weight408.40 g/mol
Exact Mass407.11
IUPAC Namebromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate
SMILESCCCCCCC[N+](C)(C)CBr.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H23BrN.C7H8O3S/c1-4-5-6-7-8-9-12(2,3)10-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-10H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyTVUKLUHLFMVQIH-UHFFFAOYSA-M
XLogP4.28
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate
CID 139954440
bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate
CID 139954297
hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate
CID 139953724
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139955849
4-bromobutyl-hexyl-methyl-octylazanium;4-methylbenzenesulfonate
CID 139955531
dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate
CID 139954947
3-bromopropyl-hexyl-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956000
4-methylbenzenesulfonate;triethyl(octyl)azanium
CID 87092666
4-methylbenzenesulfonate;triethyl(nonyl)azanium
CID 127262923
chloromethyl-diheptyl-methylazanium;4-methylbenzenesulfonate
CID 139954547

Frequently Asked Questions

What is the IUPAC name of bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate?
The IUPAC name of bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate (CID 139953190) is bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate?
The canonical SMILES for bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate is CCCCCCC[N+](C)(C)CBr.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate?
The InChIKey is TVUKLUHLFMVQIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H23BrN.C7H8O3S/c1-4-5-6-7-8-9-12(2,3)10-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-10H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate?
bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate has a molecular weight of 408.40 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 139953190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).