5-[9-(6,6-dimethylheptyl)-2-methyl-7-(7-methyl-2,1,3-benzothiadiazol-4-yl)fluoren-9-yl]pentyl-trimethylazanium

C38H52N3S+ — CID 159061364

About 5-[9-(6,6-dimethylheptyl)-2-methyl-7-(7-methyl-2,1,3-benzothiadiazol-4-yl)fluoren-9-yl]pentyl-trimethylazanium

5-[9-(6,6-dimethylheptyl)-2-methyl-7-(7-methyl-2,1,3-benzothiadiazol-4-yl)fluoren-9-yl]pentyl-trimethylazanium (PubChem CID 159061364) has the molecular formula C38H52N3S+ and a molecular weight of 582.92 g/mol. Its IUPAC name is 5-[9-(6,6-dimethylheptyl)-2-methyl-7-(7-methyl-2,1,3-benzothiadiazol-4-yl)fluoren-9-yl]pentyl-trimethylazanium.

Molecular Properties

• Compound Name: 5-[9-(6,6-dimethylheptyl)-2-methyl-7-(7-methyl-2,1,3-benzothiadiazol-4-yl)fluoren-9-yl]pentyl-trimethylazanium
• PubChem CID: 159061364
• Molecular Formula: C38H52N3S+
• Molecular Weight: 582.92 g/mol
• Exact Mass: 582.39
• IUPAC Name: 5-[9-(6,6-dimethylheptyl)-2-methyl-7-(7-methyl-2,1,3-benzothiadiazol-4-yl)fluoren-9-yl]pentyl-trimethylazanium
• SMILES: Cc1ccc2c(c1)C(CCCCCC(C)(C)C)(CCCCC[N+](C)(C)C)c1cc(-c3ccc(C)c4nsnc34)ccc1-2
• InChI: InChI=1S/C38H52N3S/c1-27-15-18-31-32-20-17-29(30-19-16-28(2)35-36(30)40-42-39-35)26-34(32)38(33(31)25-27,22-12-9-11-21-37(3,4)5)23-13-10-14-24-41(6,7)8/h15-20,25-26H,9-14,21-24H2,1-8H3/q+1
• InChIKey: KVJACEVPOVLJKI-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.92
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 5-[9-(6,6-dimethylheptyl)-2-methyl-7-(7-methyl-2,1,3-benzothiadiazol-4-yl)fluoren-9-yl]pentyl-trimethylazanium?

The IUPAC name of 5-[9-(6,6-dimethylheptyl)-2-methyl-7-(7-methyl-2,1,3-benzothiadiazol-4-yl)fluoren-9-yl]pentyl-trimethylazanium (CID 159061364) is 5-[9-(6,6-dimethylheptyl)-2-methyl-7-(7-methyl-2,1,3-benzothiadiazol-4-yl)fluoren-9-yl]pentyl-trimethylazanium.

What is the SMILES notation for 5-[9-(6,6-dimethylheptyl)-2-methyl-7-(7-methyl-2,1,3-benzothiadiazol-4-yl)fluoren-9-yl]pentyl-trimethylazanium?

The canonical SMILES for 5-[9-(6,6-dimethylheptyl)-2-methyl-7-(7-methyl-2,1,3-benzothiadiazol-4-yl)fluoren-9-yl]pentyl-trimethylazanium is Cc1ccc2c(c1)C(CCCCCC(C)(C)C)(CCCCC[N+](C)(C)C)c1cc(-c3ccc(C)c4nsnc34)ccc1-2.

What is the InChIKey of 5-[9-(6,6-dimethylheptyl)-2-methyl-7-(7-methyl-2,1,3-benzothiadiazol-4-yl)fluoren-9-yl]pentyl-trimethylazanium?

The InChIKey is KVJACEVPOVLJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N3S/c1-27-15-18-31-32-20-17-29(30-19-16-28(2)35-36(30)40-42-39-35)26-34(32)38(33(31)25-27,22-12-9-11-21-37(3,4)5)23-13-10-14-24-41(6,7)8/h15-20,25-26H,9-14,21-24H2,1-8H3/q+1.

What are the key properties of 5-[9-(6,6-dimethylheptyl)-2-methyl-7-(7-methyl-2,1,3-benzothiadiazol-4-yl)fluoren-9-yl]pentyl-trimethylazanium?

5-[9-(6,6-dimethylheptyl)-2-methyl-7-(7-methyl-2,1,3-benzothiadiazol-4-yl)fluoren-9-yl]pentyl-trimethylazanium has a molecular weight of 582.92 g/mol, XLogP of 10.50, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-(6,6-dimethylheptyl)-2-methyl-7-(7-methyl-2,1,3-benzothiadiazol-4-yl)fluoren-9-yl]pentyl-trimethylazanium is sourced from PubChem (CID 159061364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).