2-[[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylideneamino]-N,N-dimethylethanamine

C31H42N4S3 — CID 102433734

About 2-[[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylideneamino]-N,N-dimethylethanamine

2-[[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylideneamino]-N,N-dimethylethanamine (PubChem CID 102433734) has the molecular formula C31H42N4S3 and a molecular weight of 566.91 g/mol. Its IUPAC name is 2-[[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylideneamino]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylideneamino]-N,N-dimethylethanamine
• PubChem CID: 102433734
• Molecular Formula: C31H42N4S3
• Molecular Weight: 566.91 g/mol
• Exact Mass: 566.26
• IUPAC Name: 2-[[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylideneamino]-N,N-dimethylethanamine
• SMILES: CCCCCCc1csc(-c2ccc(-c3cc(CCCCCC)c(/C=N/CCN(C)C)s3)c3nsnc23)c1
• InChI: InChI=1S/C31H42N4S3/c1-5-7-9-11-13-23-19-27(36-22-23)25-15-16-26(31-30(25)33-38-34-31)28-20-24(14-12-10-8-6-2)29(37-28)21-32-17-18-35(3)4/h15-16,19-22H,5-14,17-18H2,1-4H3/b32-21+
• InChIKey: DHZXAQQJUCUMAP-RUMWWMSVSA-N
• XLogP: 9.37
• TPSA: 41.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.91
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylideneamino]-N,N-dimethylethanamine?

The IUPAC name of 2-[[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylideneamino]-N,N-dimethylethanamine (CID 102433734) is 2-[[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylideneamino]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylideneamino]-N,N-dimethylethanamine?

The canonical SMILES for 2-[[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylideneamino]-N,N-dimethylethanamine is CCCCCCc1csc(-c2ccc(-c3cc(CCCCCC)c(/C=N/CCN(C)C)s3)c3nsnc23)c1.

What is the InChIKey of 2-[[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylideneamino]-N,N-dimethylethanamine?

The InChIKey is DHZXAQQJUCUMAP-RUMWWMSVSA-N. The full InChI is InChI=1S/C31H42N4S3/c1-5-7-9-11-13-23-19-27(36-22-23)25-15-16-26(31-30(25)33-38-34-31)28-20-24(14-12-10-8-6-2)29(37-28)21-32-17-18-35(3)4/h15-16,19-22H,5-14,17-18H2,1-4H3/b32-21+.

What are the key properties of 2-[[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylideneamino]-N,N-dimethylethanamine?

2-[[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylideneamino]-N,N-dimethylethanamine has a molecular weight of 566.91 g/mol, XLogP of 9.37, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylideneamino]-N,N-dimethylethanamine is sourced from PubChem (CID 102433734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).