bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate

C25H46BrNO3S — CID 139954297

IUPACbromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate
SMILESCCCCCCCC[N+](C)(CBr)CCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H39BrN.C7H8O3S/c1-4-6-8-10-12-14-16-20(3,18-19)17-15-13-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-18H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyMGQSKEKFAVLMAF-UHFFFAOYSA-M
MW520.62 g/mol
LogP7.41
Rot. Bonds16

About bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate

bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate (PubChem CID 139954297) has the molecular formula C25H46BrNO3S and a molecular weight of 520.62 g/mol. Its IUPAC name is bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namebromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate
PubChem CID139954297
Molecular FormulaC25H46BrNO3S
Molecular Weight520.62 g/mol
Exact Mass519.24
IUPAC Namebromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate
SMILESCCCCCCCC[N+](C)(CBr)CCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H39BrN.C7H8O3S/c1-4-6-8-10-12-14-16-20(3,18-19)17-15-13-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-18H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyMGQSKEKFAVLMAF-UHFFFAOYSA-M
XLogP7.41
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 57.41
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

2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139955849
4-bromobutyl-hexyl-methyl-octylazanium;4-methylbenzenesulfonate
CID 139955531
3-bromopropyl-hexyl-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956000
bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate
CID 139953190
chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139954130
chloromethyl-diheptyl-methylazanium;4-methylbenzenesulfonate
CID 139954547
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate
CID 174379484
hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956105
4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate
CID 139956376
3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate
CID 139954440

Frequently Asked Questions

What is the IUPAC name of bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate?
The IUPAC name of bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate (CID 139954297) is bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate?
The canonical SMILES for bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate is CCCCCCCC[N+](C)(CBr)CCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate?
The InChIKey is MGQSKEKFAVLMAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H39BrN.C7H8O3S/c1-4-6-8-10-12-14-16-20(3,18-19)17-15-13-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-18H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate?
bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate has a molecular weight of 520.62 g/mol, XLogP of 7.41, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 139954297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).