2-[(3-chloro-1-benzothiophene-2-carbonyl)-ethylamino]ethyl-[(3,5-dimethylphenyl)methyl]-diethylazanium

C26H34ClN2OS+ — CID 59780812

IUPAC2-[(3-chloro-1-benzothiophene-2-carbonyl)-ethylamino]ethyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
SMILESCCN(CC[N+](CC)(CC)Cc1cc(C)cc(C)c1)C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C26H34ClN2OS/c1-6-28(26(30)25-24(27)22-11-9-10-12-23(22)31-25)13-14-29(7-2,8-3)18-21-16-19(4)15-20(5)17-21/h9-12,15-17H,6-8,13-14,18H2,1-5H3/q+1
InChIKeyPAGSKVATAKMFNY-UHFFFAOYSA-N
MW458.09 g/mol
LogP6.69
Rot. Bonds9

About 2-[(3-chloro-1-benzothiophene-2-carbonyl)-ethylamino]ethyl-[(3,5-dimethylphenyl)methyl]-diethylazanium

2-[(3-chloro-1-benzothiophene-2-carbonyl)-ethylamino]ethyl-[(3,5-dimethylphenyl)methyl]-diethylazanium (PubChem CID 59780812) has the molecular formula C26H34ClN2OS+ and a molecular weight of 458.09 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophene-2-carbonyl)-ethylamino]ethyl-[(3,5-dimethylphenyl)methyl]-diethylazanium.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophene-2-carbonyl)-ethylamino]ethyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
PubChem CID59780812
Molecular FormulaC26H34ClN2OS+
Molecular Weight458.09 g/mol
Exact Mass457.21
IUPAC Name2-[(3-chloro-1-benzothiophene-2-carbonyl)-ethylamino]ethyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
SMILESCCN(CC[N+](CC)(CC)Cc1cc(C)cc(C)c1)C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C26H34ClN2OS/c1-6-28(26(30)25-24(27)22-11-9-10-12-23(22)31-25)13-14-29(7-2,8-3)18-21-16-19(4)15-20(5)17-21/h9-12,15-17H,6-8,13-14,18H2,1-5H3/q+1
InChIKeyPAGSKVATAKMFNY-UHFFFAOYSA-N
XLogP6.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.09
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
3-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 18273848
(3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium
CID 145462542
3-chloro-N-ethyl-N-(2-methylphenyl)-1-benzothiophene-2-carboxamide
CID 4282072
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-methyl-N-phenyl-1-benzothiophene-2-carboxamide
CID 1222512
2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid
CID 61021883
(3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297279
4-[anthracene-9-carbonyl-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 158505330
3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 4203723
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)-ethylamino]ethyl-[(3,5-dimethylphenyl)methyl]-diethylazanium?
The IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)-ethylamino]ethyl-[(3,5-dimethylphenyl)methyl]-diethylazanium (CID 59780812) is 2-[(3-chloro-1-benzothiophene-2-carbonyl)-ethylamino]ethyl-[(3,5-dimethylphenyl)methyl]-diethylazanium.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophene-2-carbonyl)-ethylamino]ethyl-[(3,5-dimethylphenyl)methyl]-diethylazanium?
The canonical SMILES for 2-[(3-chloro-1-benzothiophene-2-carbonyl)-ethylamino]ethyl-[(3,5-dimethylphenyl)methyl]-diethylazanium is CCN(CC[N+](CC)(CC)Cc1cc(C)cc(C)c1)C(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 2-[(3-chloro-1-benzothiophene-2-carbonyl)-ethylamino]ethyl-[(3,5-dimethylphenyl)methyl]-diethylazanium?
The InChIKey is PAGSKVATAKMFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN2OS/c1-6-28(26(30)25-24(27)22-11-9-10-12-23(22)31-25)13-14-29(7-2,8-3)18-21-16-19(4)15-20(5)17-21/h9-12,15-17H,6-8,13-14,18H2,1-5H3/q+1.
What are the key properties of 2-[(3-chloro-1-benzothiophene-2-carbonyl)-ethylamino]ethyl-[(3,5-dimethylphenyl)methyl]-diethylazanium?
2-[(3-chloro-1-benzothiophene-2-carbonyl)-ethylamino]ethyl-[(3,5-dimethylphenyl)methyl]-diethylazanium has a molecular weight of 458.09 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-benzothiophene-2-carbonyl)-ethylamino]ethyl-[(3,5-dimethylphenyl)methyl]-diethylazanium is sourced from PubChem (CID 59780812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).