4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide

C36H43BrN2O2S2 — CID 159925451

IUPAC4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
SMILESCC[N+](CC)(CCCCN(Cc1ccc2sccc2c1)S(=O)(=O)c1ccc2ccccc2c1)Cc1cc(C)cc(C)c1.[Br-]
InChIInChI=1S/C36H43N2O2S2.BrH/c1-5-38(6-2,27-31-22-28(3)21-29(4)23-31)19-10-9-18-37(26-30-13-16-36-34(24-30)17-20-41-36)42(39,40)35-15-14-32-11-7-8-12-33(32)25-35;/h7-8,11-17,20-25H,5-6,9-10,18-19,26-27H2,1-4H3;1H/q+1;/p-1
InChIKeyFJBYQBOSIOKBHD-UHFFFAOYSA-M
MW679.79 g/mol
LogP5.70
Rot. Bonds13

About 4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide

4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide (PubChem CID 159925451) has the molecular formula C36H43BrN2O2S2 and a molecular weight of 679.79 g/mol. Its IUPAC name is 4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide.

Molecular Properties

Compound Name4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
PubChem CID159925451
Molecular FormulaC36H43BrN2O2S2
Molecular Weight679.79 g/mol
Exact Mass678.19
IUPAC Name4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
SMILESCC[N+](CC)(CCCCN(Cc1ccc2sccc2c1)S(=O)(=O)c1ccc2ccccc2c1)Cc1cc(C)cc(C)c1.[Br-]
InChIInChI=1S/C36H43N2O2S2.BrH/c1-5-38(6-2,27-31-22-28(3)21-29(4)23-31)19-10-9-18-37(26-30-13-16-36-34(24-30)17-20-41-36)42(39,40)35-15-14-32-11-7-8-12-33(32)25-35;/h7-8,11-17,20-25H,5-6,9-10,18-19,26-27H2,1-4H3;1H/q+1;/p-1
InChIKeyFJBYQBOSIOKBHD-UHFFFAOYSA-M
XLogP5.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.79
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium
CID 89247250
4-[cyclopropylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 159514290
2-[4-[(3,5-dimethylphenyl)methyl-naphthalen-2-ylsulfonylamino]butyl-methylamino]ethyl-trimethylazanium bromide
CID 157076055
(3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium
CID 145462542
(3,5-dimethylphenyl)methyl-dimethyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]ethyl]azanium bromide
CID 160852187
4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
CID 59781090
4-[(5-chloro-1-benzofuran-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
CID 59781069
4-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
CID 59780965
4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 157123404
4-[(3,4-dichlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]butyl-trimethylazanium
CID 59780870
4-[[3-chloro-7-fluoro-4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 158204011
N-ethyl-N-(3-hydroxypropyl)naphthalene-2-sulfonamide
CID 115755343

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
The IUPAC name of 4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide (CID 159925451) is 4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide.
What is the SMILES notation for 4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
The canonical SMILES for 4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide is CC[N+](CC)(CCCCN(Cc1ccc2sccc2c1)S(=O)(=O)c1ccc2ccccc2c1)Cc1cc(C)cc(C)c1.[Br-].
What is the InChIKey of 4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
The InChIKey is FJBYQBOSIOKBHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H43N2O2S2.BrH/c1-5-38(6-2,27-31-22-28(3)21-29(4)23-31)19-10-9-18-37(26-30-13-16-36-34(24-30)17-20-41-36)42(39,40)35-15-14-32-11-7-8-12-33(32)25-35;/h7-8,11-17,20-25H,5-6,9-10,18-19,26-27H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide has a molecular weight of 679.79 g/mol, XLogP of 5.70, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide is sourced from PubChem (CID 159925451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).