4-[[3-chloro-7-fluoro-4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide

C38H40BrClF4N2OS — CID 158204011

IUPAC4-[[3-chloro-7-fluoro-4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
SMILESCC[N+](CC)(CCCCN(Cc1ccc2ccccc2c1)C(=O)c1sc2c(F)ccc(C(F)(F)F)c2c1Cl)Cc1cc(C)cc(C)c1.[Br-]
InChIInChI=1S/C38H40ClF4N2OS.BrH/c1-5-45(6-2,24-28-20-25(3)19-26(4)21-28)18-10-9-17-44(23-27-13-14-29-11-7-8-12-30(29)22-27)37(46)36-34(39)33-31(38(41,42)43)15-16-32(40)35(33)47-36;/h7-8,11-16,19-22H,5-6,9-10,17-18,23-24H2,1-4H3;1H/q+1;/p-1
InChIKeyOQGWTLMLNVOHRA-UHFFFAOYSA-M
MW764.17 g/mol
LogP7.97
Rot. Bonds12

About 4-[[3-chloro-7-fluoro-4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide

4-[[3-chloro-7-fluoro-4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide (PubChem CID 158204011) has the molecular formula C38H40BrClF4N2OS and a molecular weight of 764.17 g/mol. Its IUPAC name is 4-[[3-chloro-7-fluoro-4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide.

Molecular Properties

Compound Name4-[[3-chloro-7-fluoro-4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
PubChem CID158204011
Molecular FormulaC38H40BrClF4N2OS
Molecular Weight764.17 g/mol
Exact Mass762.17
IUPAC Name4-[[3-chloro-7-fluoro-4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
SMILESCC[N+](CC)(CCCCN(Cc1ccc2ccccc2c1)C(=O)c1sc2c(F)ccc(C(F)(F)F)c2c1Cl)Cc1cc(C)cc(C)c1.[Br-]
InChIInChI=1S/C38H40ClF4N2OS.BrH/c1-5-45(6-2,24-28-20-25(3)19-26(4)21-28)18-10-9-17-44(23-27-13-14-29-11-7-8-12-30(29)22-27)37(46)36-34(39)33-31(38(41,42)43)15-16-32(40)35(33)47-36;/h7-8,11-16,19-22H,5-6,9-10,17-18,23-24H2,1-4H3;1H/q+1;/p-1
InChIKeyOQGWTLMLNVOHRA-UHFFFAOYSA-M
XLogP7.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.17
LogP ≤ 57.97
H-Bond Donors ≤ 50
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

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
(3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium
CID 145462542
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
3,4,6-trichloro-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 59780980
3-chloro-N-[4-(diethylamino)butyl]-4-(difluoromethoxy)-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 59780742
4-[(3,5-dimethylbenzoyl)-[(3,5-dimethylphenyl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
CID 59780756
4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 159925451
2-[(3-chloro-1-benzothiophene-2-carbonyl)-ethylamino]ethyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
CID 59780812
3-chloro-N-[4-(diethylamino)butyl]-5,6-dimethoxy-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 59781076
4-[anthracene-9-carbonyl-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 158505330

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-7-fluoro-4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
The IUPAC name of 4-[[3-chloro-7-fluoro-4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide (CID 158204011) is 4-[[3-chloro-7-fluoro-4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide.
What is the SMILES notation for 4-[[3-chloro-7-fluoro-4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
The canonical SMILES for 4-[[3-chloro-7-fluoro-4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide is CC[N+](CC)(CCCCN(Cc1ccc2ccccc2c1)C(=O)c1sc2c(F)ccc(C(F)(F)F)c2c1Cl)Cc1cc(C)cc(C)c1.[Br-].
What is the InChIKey of 4-[[3-chloro-7-fluoro-4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
The InChIKey is OQGWTLMLNVOHRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H40ClF4N2OS.BrH/c1-5-45(6-2,24-28-20-25(3)19-26(4)21-28)18-10-9-17-44(23-27-13-14-29-11-7-8-12-30(29)22-27)37(46)36-34(39)33-31(38(41,42)43)15-16-32(40)35(33)47-36;/h7-8,11-16,19-22H,5-6,9-10,17-18,23-24H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 4-[[3-chloro-7-fluoro-4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
4-[[3-chloro-7-fluoro-4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide has a molecular weight of 764.17 g/mol, XLogP of 7.97, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-7-fluoro-4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide is sourced from PubChem (CID 158204011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).