N-[5-[(2Z)-2-[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-phenylaniline;triethylazanium

C48H56N4O6S4 — CID 91066416

About N-[5-[(2Z)-2-[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-phenylaniline;triethylazanium

N-[5-[(2Z)-2-[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-phenylaniline;triethylazanium (PubChem CID 91066416) has the molecular formula C48H56N4O6S4 and a molecular weight of 913.27 g/mol. Its IUPAC name is N-[5-[(2Z)-2-[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-phenylaniline;triethylazanium.

Molecular Properties

• Compound Name: N-[5-[(2Z)-2-[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-phenylaniline;triethylazanium
• PubChem CID: 91066416
• Molecular Formula: C48H56N4O6S4
• Molecular Weight: 913.27 g/mol
• Exact Mass: 912.31
• IUPAC Name: N-[5-[(2Z)-2-[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-phenylaniline;triethylazanium
• SMILES: CC[NH+](CC)CC.Cc1ccc2c(c1)N(CCCSOO[O-])/C(=C/C=C1CCC(/C=C/c3sc4ccccc4[n+]3CCCSOO[O-])=C1N(c1ccccc1)c1ccccc1)S2
• InChI: InChI=1S/C42H41N3O6S4.C6H15N/c1-31-18-23-39-37(30-31)44(27-11-29-53-51-49-47)41(55-39)25-22-33-20-19-32(42(33)45(34-12-4-2-5-13-34)35-14-6-3-7-15-35)21-24-40-43(26-10-28-52-50-48-46)36-16-8-9-17-38(36)54-40;1-4-7(5-2)6-3/h2-9,12-18,21-25,30H,10-11,19-20,26-29H2,1H3,(H-,46,47);4-6H2,1-3H3
• InChIKey: NPRVGOXRWSSTIX-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 97.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.27
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2Z)-2-[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-phenylaniline;triethylazanium?

The IUPAC name of N-[5-[(2Z)-2-[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-phenylaniline;triethylazanium (CID 91066416) is N-[5-[(2Z)-2-[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-phenylaniline;triethylazanium.

What is the SMILES notation for N-[5-[(2Z)-2-[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-phenylaniline;triethylazanium?

The canonical SMILES for N-[5-[(2Z)-2-[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-phenylaniline;triethylazanium is CC[NH+](CC)CC.Cc1ccc2c(c1)N(CCCSOO[O-])/C(=C/C=C1CCC(/C=C/c3sc4ccccc4[n+]3CCCSOO[O-])=C1N(c1ccccc1)c1ccccc1)S2.

What is the InChIKey of N-[5-[(2Z)-2-[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-phenylaniline;triethylazanium?

The InChIKey is NPRVGOXRWSSTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N3O6S4.C6H15N/c1-31-18-23-39-37(30-31)44(27-11-29-53-51-49-47)41(55-39)25-22-33-20-19-32(42(33)45(34-12-4-2-5-13-34)35-14-6-3-7-15-35)21-24-40-43(26-10-28-52-50-48-46)36-16-8-9-17-38(36)54-40;1-4-7(5-2)6-3/h2-9,12-18,21-25,30H,10-11,19-20,26-29H2,1H3,(H-,46,47);4-6H2,1-3H3.

What are the key properties of N-[5-[(2Z)-2-[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-phenylaniline;triethylazanium?

N-[5-[(2Z)-2-[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-phenylaniline;triethylazanium has a molecular weight of 913.27 g/mol, XLogP of 9.23, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2Z)-2-[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[(E)-2-[3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopenten-1-yl]-N-phenylaniline;triethylazanium is sourced from PubChem (CID 91066416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).