(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid

C36H34N2O8S2+2 — CID 59111149

About (2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid

(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid (PubChem CID 59111149) has the molecular formula C36H34N2O8S2+2 and a molecular weight of 686.81 g/mol. Its IUPAC name is (2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid
• PubChem CID: 59111149
• Molecular Formula: C36H34N2O8S2+2
• Molecular Weight: 686.81 g/mol
• Exact Mass: 686.17
• IUPAC Name: (2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid
• SMILES: CCC(/C=C1\Oc2ccc(-c3ccccc3)cc2[N+]12CC2S(=O)(=O)O)=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCCSOOO
• InChI: InChI=1S/C36H32N2O8S2/c1-2-25(20-34-37(18-9-19-47-46-45-39)30-22-28(14-16-32(30)43-34)26-10-5-3-6-11-26)21-35-38(24-36(38)48(40,41)42)31-23-29(15-17-33(31)44-35)27-12-7-4-8-13-27/h3-8,10-17,20-23,36H,2,9,18-19,24H2,1H3/p+2/b25-20+,35-21-
• InChIKey: GRXWJCLOYXBTDX-JXVPOEQJSA-P
• XLogP: 7.78
• TPSA: 119.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.81
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid?

The IUPAC name of (2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid (CID 59111149) is (2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid.

What is the SMILES notation for (2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid?

The canonical SMILES for (2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid is CCC(/C=C1\Oc2ccc(-c3ccccc3)cc2[N+]12CC2S(=O)(=O)O)=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCCSOOO.

What is the InChIKey of (2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid?

The InChIKey is GRXWJCLOYXBTDX-JXVPOEQJSA-P. The full InChI is InChI=1S/C36H32N2O8S2/c1-2-25(20-34-37(18-9-19-47-46-45-39)30-22-28(14-16-32(30)43-34)26-10-5-3-6-11-26)21-35-38(24-36(38)48(40,41)42)31-23-29(15-17-33(31)44-35)27-12-7-4-8-13-27/h3-8,10-17,20-23,36H,2,9,18-19,24H2,1H3/p+2/b25-20+,35-21-.

What are the key properties of (2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid?

(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid has a molecular weight of 686.81 g/mol, XLogP of 7.78, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid is sourced from PubChem (CID 59111149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).