3-[2-[(Z)-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

C29H33N2O3S3+ — CID 6336688

About 3-[2-[(Z)-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

3-[2-[(Z)-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 6336688) has the molecular formula C29H33N2O3S3+ and a molecular weight of 553.80 g/mol. Its IUPAC name is 3-[2-[(Z)-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(Z)-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
• PubChem CID: 6336688
• Molecular Formula: C29H33N2O3S3+
• Molecular Weight: 553.80 g/mol
• Exact Mass: 553.16
• IUPAC Name: 3-[2-[(Z)-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
• SMILES: CCN1/C(=C\C2=C/C(=C\c3sc4ccccc4[n+]3CCCS(=O)(=O)O)CC(C)(C)C2)Sc2ccccc21
• InChI: InChI=1S/C29H32N2O3S3/c1-4-30-23-10-5-7-12-25(23)35-27(30)17-21-16-22(20-29(2,3)19-21)18-28-31(14-9-15-37(32,33)34)24-11-6-8-13-26(24)36-28/h5-8,10-13,16-18H,4,9,14-15,19-20H2,1-3H3/p+1
• InChIKey: YRFUOEGOPWKHQT-UHFFFAOYSA-O
• XLogP: 7.07
• TPSA: 61.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.80
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(Z)-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(Z)-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (CID 6336688) is 3-[2-[(Z)-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[(Z)-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[(Z)-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is CCN1/C(=C\C2=C/C(=C\c3sc4ccccc4[n+]3CCCS(=O)(=O)O)CC(C)(C)C2)Sc2ccccc21.

What is the InChIKey of 3-[2-[(Z)-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

The InChIKey is YRFUOEGOPWKHQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32N2O3S3/c1-4-30-23-10-5-7-12-25(23)35-27(30)17-21-16-22(20-29(2,3)19-21)18-28-31(14-9-15-37(32,33)34)24-11-6-8-13-26(24)36-28/h5-8,10-13,16-18H,4,9,14-15,19-20H2,1-3H3/p+1.

What are the key properties of 3-[2-[(Z)-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

3-[2-[(Z)-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 553.80 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(Z)-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 6336688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).