4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid

C32H36N3O5S3+ — CID 75251915

About 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid

4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 75251915) has the molecular formula C32H36N3O5S3+ and a molecular weight of 638.86 g/mol. Its IUPAC name is 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
• PubChem CID: 75251915
• Molecular Formula: C32H36N3O5S3+
• Molecular Weight: 638.86 g/mol
• Exact Mass: 638.18
• IUPAC Name: 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
• SMILES: CCn1c2ccccc2c2cc(C=Cc3sc4cc(S(=O)(=O)N5CCCCC5)ccc4[n+]3CCCCS(=O)(=O)O)ccc21
• InChI: InChI=1S/C32H35N3O5S3/c1-2-34-28-11-5-4-10-26(28)27-22-24(12-15-29(27)34)13-17-32-35(20-8-9-21-42(36,37)38)30-16-14-25(23-31(30)41-32)43(39,40)33-18-6-3-7-19-33/h4-5,10-17,22-23H,2-3,6-9,18-21H2,1H3/p+1
• InChIKey: YAVCJMQCWDEIFC-UHFFFAOYSA-O
• XLogP: 6.33
• TPSA: 100.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.86
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid (CID 75251915) is 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid is CCn1c2ccccc2c2cc(C=Cc3sc4cc(S(=O)(=O)N5CCCCC5)ccc4[n+]3CCCCS(=O)(=O)O)ccc21.

What is the InChIKey of 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?

The InChIKey is YAVCJMQCWDEIFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H35N3O5S3/c1-2-34-28-11-5-4-10-26(28)27-22-24(12-15-29(27)34)13-17-32-35(20-8-9-21-42(36,37)38)30-16-14-25(23-31(30)41-32)43(39,40)33-18-6-3-7-19-33/h4-5,10-17,22-23H,2-3,6-9,18-21H2,1H3/p+1.

What are the key properties of 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?

4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 638.86 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 75251915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).