triethyl-[4-[4-(methanesulfonamido)-3-methylphenyl]butyl]azanium bromide

C18H33BrN2O2S — CID 19873369

IUPACtriethyl-[4-[4-(methanesulfonamido)-3-methylphenyl]butyl]azanium bromide
SMILESCC[N+](CC)(CC)CCCCc1ccc(NS(C)(=O)=O)c(C)c1.[Br-]
InChIInChI=1S/C18H33N2O2S.BrH/c1-6-20(7-2,8-3)14-10-9-11-17-12-13-18(16(4)15-17)19-23(5,21)22;/h12-13,15,19H,6-11,14H2,1-5H3;1H/q+1;/p-1
InChIKeyGVXGOWYVWDZANW-UHFFFAOYSA-M
MW421.45 g/mol
LogP0.57
Rot. Bonds10

About triethyl-[4-[4-(methanesulfonamido)-3-methylphenyl]butyl]azanium bromide

triethyl-[4-[4-(methanesulfonamido)-3-methylphenyl]butyl]azanium bromide (PubChem CID 19873369) has the molecular formula C18H33BrN2O2S and a molecular weight of 421.45 g/mol. Its IUPAC name is triethyl-[4-[4-(methanesulfonamido)-3-methylphenyl]butyl]azanium bromide.

Molecular Properties

Compound Nametriethyl-[4-[4-(methanesulfonamido)-3-methylphenyl]butyl]azanium bromide
PubChem CID19873369
Molecular FormulaC18H33BrN2O2S
Molecular Weight421.45 g/mol
Exact Mass420.14
IUPAC Nametriethyl-[4-[4-(methanesulfonamido)-3-methylphenyl]butyl]azanium bromide
SMILESCC[N+](CC)(CC)CCCCc1ccc(NS(C)(=O)=O)c(C)c1.[Br-]
InChIInChI=1S/C18H33N2O2S.BrH/c1-6-20(7-2,8-3)14-10-9-11-17-12-13-18(16(4)15-17)19-23(5,21)22;/h12-13,15,19H,6-11,14H2,1-5H3;1H/q+1;/p-1
InChIKeyGVXGOWYVWDZANW-UHFFFAOYSA-M
XLogP0.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

triethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride
CID 19907413
N-(4-butyl-2-methylphenyl)-5-fluoro-2-methylbenzenesulfonamide
CID 3800268
N-(4-butyl-2-methylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide
CID 3750075
N-[4-(butylamino)-2-methylphenyl]methanesulfonamide
CID 43741283
N-(4-butyl-2-methylphenyl)-4-fluorobenzenesulfonamide
CID 3597119
diethyl-[4-(4-fluorophenyl)butyl]-heptylazanium;methanesulfonic acid
CID 88732741
5-bromo-N-(4-butyl-2-methylphenyl)thiophene-2-sulfonamide
CID 4584867
N-(4-methoxy-2-methylphenyl)methanesulfonamide
CID 15851883
N-[1-(4-ethylphenyl)ethyl]-4-(methanesulfonamido)-3-methylbenzamide
CID 133228176
N-(4-butyl-2-methylphenyl)-2,5-dimethoxybenzenesulfonamide
CID 3875911
1-chloro-N-[4-(methanesulfonamido)-3-methylphenyl]methanesulfonamide
CID 55246411
1,2-dimethyl-4-octylbenzene
CID 14044616

Frequently Asked Questions

What is the IUPAC name of triethyl-[4-[4-(methanesulfonamido)-3-methylphenyl]butyl]azanium bromide?
The IUPAC name of triethyl-[4-[4-(methanesulfonamido)-3-methylphenyl]butyl]azanium bromide (CID 19873369) is triethyl-[4-[4-(methanesulfonamido)-3-methylphenyl]butyl]azanium bromide.
What is the SMILES notation for triethyl-[4-[4-(methanesulfonamido)-3-methylphenyl]butyl]azanium bromide?
The canonical SMILES for triethyl-[4-[4-(methanesulfonamido)-3-methylphenyl]butyl]azanium bromide is CC[N+](CC)(CC)CCCCc1ccc(NS(C)(=O)=O)c(C)c1.[Br-].
What is the InChIKey of triethyl-[4-[4-(methanesulfonamido)-3-methylphenyl]butyl]azanium bromide?
The InChIKey is GVXGOWYVWDZANW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H33N2O2S.BrH/c1-6-20(7-2,8-3)14-10-9-11-17-12-13-18(16(4)15-17)19-23(5,21)22;/h12-13,15,19H,6-11,14H2,1-5H3;1H/q+1;/p-1.
What are the key properties of triethyl-[4-[4-(methanesulfonamido)-3-methylphenyl]butyl]azanium bromide?
triethyl-[4-[4-(methanesulfonamido)-3-methylphenyl]butyl]azanium bromide has a molecular weight of 421.45 g/mol, XLogP of 0.57, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[4-[4-(methanesulfonamido)-3-methylphenyl]butyl]azanium bromide is sourced from PubChem (CID 19873369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).