3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,2-dimethylcyclohexylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid hydroxide

C29H36N2O4S3 — CID 173271319

About 3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,2-dimethylcyclohexylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid hydroxide

3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,2-dimethylcyclohexylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid hydroxide (PubChem CID 173271319) has the molecular formula C29H36N2O4S3 and a molecular weight of 572.82 g/mol. Its IUPAC name is 3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,2-dimethylcyclohexylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid hydroxide.

Molecular Properties

• Compound Name: 3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,2-dimethylcyclohexylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid hydroxide
• PubChem CID: 173271319
• Molecular Formula: C29H36N2O4S3
• Molecular Weight: 572.82 g/mol
• Exact Mass: 572.18
• IUPAC Name: 3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,2-dimethylcyclohexylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid hydroxide
• SMILES: CCN1C(=CC2CCCC(=Cc3sc4ccccc4[n+]3CCCS(=O)(=O)O)C2(C)C)Sc2ccccc21.[OH-]
• InChI: InChI=1S/C29H34N2O3S3.H2O/c1-4-30-23-13-5-7-15-25(23)35-27(30)19-21-11-9-12-22(29(21,2)3)20-28-31(17-10-18-37(32,33)34)24-14-6-8-16-26(24)36-28;/h5-8,13-16,19-21H,4,9-12,17-18H2,1-3H3;1H2
• InChIKey: LUCVEQKBSDEDOS-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 91.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.82
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,2-dimethylcyclohexylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid hydroxide?

The IUPAC name of 3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,2-dimethylcyclohexylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid hydroxide (CID 173271319) is 3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,2-dimethylcyclohexylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid hydroxide.

What is the SMILES notation for 3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,2-dimethylcyclohexylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid hydroxide?

The canonical SMILES for 3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,2-dimethylcyclohexylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid hydroxide is CCN1C(=CC2CCCC(=Cc3sc4ccccc4[n+]3CCCS(=O)(=O)O)C2(C)C)Sc2ccccc21.[OH-].

What is the InChIKey of 3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,2-dimethylcyclohexylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid hydroxide?

The InChIKey is LUCVEQKBSDEDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3S3.H2O/c1-4-30-23-13-5-7-15-25(23)35-27(30)19-21-11-9-12-22(29(21,2)3)20-28-31(17-10-18-37(32,33)34)24-14-6-8-16-26(24)36-28;/h5-8,13-16,19-21H,4,9-12,17-18H2,1-3H3;1H2.

What are the key properties of 3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,2-dimethylcyclohexylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid hydroxide?

3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,2-dimethylcyclohexylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid hydroxide has a molecular weight of 572.82 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,2-dimethylcyclohexylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid hydroxide is sourced from PubChem (CID 173271319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).