2-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetaldehyde

C30H31N2OS2+ — CID 173488997

About 2-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetaldehyde

2-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetaldehyde (PubChem CID 173488997) has the molecular formula C30H31N2OS2+ and a molecular weight of 499.73 g/mol. Its IUPAC name is 2-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetaldehyde
• PubChem CID: 173488997
• Molecular Formula: C30H31N2OS2+
• Molecular Weight: 499.73 g/mol
• Exact Mass: 499.19
• IUPAC Name: 2-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetaldehyde
• SMILES: CCN1C(=CC2=CC(=CC=Cc3sc4ccccc4[n+]3CC=O)CC(C)(C)C2)Sc2ccccc21
• InChI: InChI=1S/C30H31N2OS2/c1-4-31-24-11-5-7-13-26(24)35-29(31)19-23-18-22(20-30(2,3)21-23)10-9-15-28-32(16-17-33)25-12-6-8-14-27(25)34-28/h5-15,17-19H,4,16,20-21H2,1-3H3/q+1
• InChIKey: WBEQGFSNIKHYHX-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 24.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.73
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetaldehyde?

The IUPAC name of 2-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetaldehyde (CID 173488997) is 2-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetaldehyde.

What is the SMILES notation for 2-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetaldehyde?

The canonical SMILES for 2-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetaldehyde is CCN1C(=CC2=CC(=CC=Cc3sc4ccccc4[n+]3CC=O)CC(C)(C)C2)Sc2ccccc21.

What is the InChIKey of 2-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetaldehyde?

The InChIKey is WBEQGFSNIKHYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N2OS2/c1-4-31-24-11-5-7-13-26(24)35-29(31)19-23-18-22(20-30(2,3)21-23)10-9-15-28-32(16-17-33)25-12-6-8-14-27(25)34-28/h5-15,17-19H,4,16,20-21H2,1-3H3/q+1.

What are the key properties of 2-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetaldehyde?

2-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetaldehyde has a molecular weight of 499.73 g/mol, XLogP of 7.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetaldehyde is sourced from PubChem (CID 173488997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).