4-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]buta-1,3-dienyl]-N,N-dimethylaniline

C31H32N3S2+ — CID 177427107

About 4-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]buta-1,3-dienyl]-N,N-dimethylaniline

4-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]buta-1,3-dienyl]-N,N-dimethylaniline (PubChem CID 177427107) has the molecular formula C31H32N3S2+ and a molecular weight of 510.75 g/mol. Its IUPAC name is 4-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]buta-1,3-dienyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]buta-1,3-dienyl]-N,N-dimethylaniline
• PubChem CID: 177427107
• Molecular Formula: C31H32N3S2+
• Molecular Weight: 510.75 g/mol
• Exact Mass: 510.20
• IUPAC Name: 4-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]buta-1,3-dienyl]-N,N-dimethylaniline
• SMILES: CCN1/C(=C/C(=C\c2sc3ccccc3[n+]2CC)/C=C/c2ccc(N(C)C)cc2)Sc2ccccc21
• InChI: InChI=1S/C31H32N3S2/c1-5-33-26-11-7-9-13-28(26)35-30(33)21-24(16-15-23-17-19-25(20-18-23)32(3)4)22-31-34(6-2)27-12-8-10-14-29(27)36-31/h7-22H,5-6H2,1-4H3/q+1
• InChIKey: DDPJKSWNOHTTCY-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 10.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.75
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]buta-1,3-dienyl]-N,N-dimethylaniline?

The IUPAC name of 4-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]buta-1,3-dienyl]-N,N-dimethylaniline (CID 177427107) is 4-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]buta-1,3-dienyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]buta-1,3-dienyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]buta-1,3-dienyl]-N,N-dimethylaniline is CCN1/C(=C/C(=C\c2sc3ccccc3[n+]2CC)/C=C/c2ccc(N(C)C)cc2)Sc2ccccc21.

What is the InChIKey of 4-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]buta-1,3-dienyl]-N,N-dimethylaniline?

The InChIKey is DDPJKSWNOHTTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N3S2/c1-5-33-26-11-7-9-13-28(26)35-30(33)21-24(16-15-23-17-19-25(20-18-23)32(3)4)22-31-34(6-2)27-12-8-10-14-29(27)36-31/h7-22H,5-6H2,1-4H3/q+1.

What are the key properties of 4-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]buta-1,3-dienyl]-N,N-dimethylaniline?

4-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]buta-1,3-dienyl]-N,N-dimethylaniline has a molecular weight of 510.75 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]buta-1,3-dienyl]-N,N-dimethylaniline is sourced from PubChem (CID 177427107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).