4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium

C37H41Cl2N2OS+ — CID 59781090

About 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium

4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium (PubChem CID 59781090) has the molecular formula C37H41Cl2N2OS+ and a molecular weight of 632.72 g/mol. Its IUPAC name is 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium.

Molecular Properties

• Compound Name: 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
• PubChem CID: 59781090
• Molecular Formula: C37H41Cl2N2OS+
• Molecular Weight: 632.72 g/mol
• Exact Mass: 631.23
• IUPAC Name: 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
• SMILES: CC[N+](CC)(CCCCN(Cc1ccc2ccccc2c1)C(=O)c1sc2cc(Cl)ccc2c1Cl)Cc1cc(C)cc(C)c1
• InChI: InChI=1S/C37H41Cl2N2OS/c1-5-41(6-2,25-29-20-26(3)19-27(4)21-29)18-10-9-17-40(24-28-13-14-30-11-7-8-12-31(30)22-28)37(42)36-35(39)33-16-15-32(38)23-34(33)43-36/h7-8,11-16,19-23H,5-6,9-10,17-18,24-25H2,1-4H3/q+1
• InChIKey: SEBPLKKUXPAYKP-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.72
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium?

The IUPAC name of 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium (CID 59781090) is 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium.

What is the SMILES notation for 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium?

The canonical SMILES for 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium is CC[N+](CC)(CCCCN(Cc1ccc2ccccc2c1)C(=O)c1sc2cc(Cl)ccc2c1Cl)Cc1cc(C)cc(C)c1.

What is the InChIKey of 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium?

The InChIKey is SEBPLKKUXPAYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41Cl2N2OS/c1-5-41(6-2,25-29-20-26(3)19-27(4)21-29)18-10-9-17-40(24-28-13-14-30-11-7-8-12-31(30)22-28)37(42)36-35(39)33-16-15-32(38)23-34(33)43-36/h7-8,11-16,19-23H,5-6,9-10,17-18,24-25H2,1-4H3/q+1.

What are the key properties of 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium?

4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium has a molecular weight of 632.72 g/mol, XLogP of 10.46, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium is sourced from PubChem (CID 59781090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).