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

C35H32N2O8S2+2 — CID 59111119

About (2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[2-(trioxidanylsulfanyl)ethyl]-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-[2-(trioxidanylsulfanyl)ethyl]-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 59111119) has the molecular formula C35H32N2O8S2+2 and a molecular weight of 672.78 g/mol. Its IUPAC name is (2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[2-(trioxidanylsulfanyl)ethyl]-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-[2-(trioxidanylsulfanyl)ethyl]-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: 59111119
• Molecular Formula: C35H32N2O8S2+2
• Molecular Weight: 672.78 g/mol
• Exact Mass: 672.16
• IUPAC Name: (2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[2-(trioxidanylsulfanyl)ethyl]-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+]1CCSOOO
• InChI: InChI=1S/C35H30N2O8S2/c1-2-24(19-33-36(17-18-46-45-44-38)29-21-27(13-15-31(29)42-33)25-9-5-3-6-10-25)20-34-37(23-35(37)47(39,40)41)30-22-28(14-16-32(30)43-34)26-11-7-4-8-12-26/h3-16,19-22,35H,2,17-18,23H2,1H3/p+2/b24-19+,34-20-
• InChIKey: QWYRNZDSPWBBSR-RZJDJCRUSA-P
• XLogP: 7.39
• TPSA: 119.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.78
LogP ≤ 5	7.39
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-[2-(trioxidanylsulfanyl)ethyl]-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-[2-(trioxidanylsulfanyl)ethyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid (CID 59111119) is (2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[2-(trioxidanylsulfanyl)ethyl]-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-[2-(trioxidanylsulfanyl)ethyl]-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-[2-(trioxidanylsulfanyl)ethyl]-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+]1CCSOOO.

What is the InChIKey of (2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[2-(trioxidanylsulfanyl)ethyl]-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 QWYRNZDSPWBBSR-RZJDJCRUSA-P. The full InChI is InChI=1S/C35H30N2O8S2/c1-2-24(19-33-36(17-18-46-45-44-38)29-21-27(13-15-31(29)42-33)25-9-5-3-6-10-25)20-34-37(23-35(37)47(39,40)41)30-22-28(14-16-32(30)43-34)26-11-7-4-8-12-26/h3-16,19-22,35H,2,17-18,23H2,1H3/p+2/b24-19+,34-20-.

What are the key properties of (2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-[2-(trioxidanylsulfanyl)ethyl]-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-[2-(trioxidanylsulfanyl)ethyl]-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 672.78 g/mol, XLogP of 7.39, 11 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-[2-(trioxidanylsulfanyl)ethyl]-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 59111119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).