sodium 5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]spiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate

C31H26N2NaO7S3+ — CID 58716115

About sodium 5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]spiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate

sodium 5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]spiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate (PubChem CID 58716115) has the molecular formula C31H26N2NaO7S3+ and a molecular weight of 657.75 g/mol. Its IUPAC name is sodium 5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]spiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate.

Molecular Properties

• Compound Name: sodium 5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]spiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate
• PubChem CID: 58716115
• Molecular Formula: C31H26N2NaO7S3+
• Molecular Weight: 657.75 g/mol
• Exact Mass: 657.08
• IUPAC Name: sodium 5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]spiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate
• SMILES: O=S(=O)([O-])CCC[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3[N+]23CCC3S(=O)(=O)[O-])sc2ccc3ccccc3c21.[Na+]
• InChI: InChI=1S/C31H26N2O7S3.Na/c34-42(35,36)18-6-16-32-28(41-27-14-12-22-9-4-5-10-24(22)31(27)32)20-29-33(17-15-30(33)43(37,38)39)25-19-23(11-13-26(25)40-29)21-7-2-1-3-8-21;/h1-5,7-14,19-20,30H,6,15-18H2;/q;+1
• InChIKey: LGDFGYQFMPJIHO-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 127.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.75
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]spiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate?

The IUPAC name of sodium 5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]spiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate (CID 58716115) is sodium 5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]spiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate.

What is the SMILES notation for sodium 5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]spiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate?

The canonical SMILES for sodium 5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]spiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate is O=S(=O)([O-])CCC[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3[N+]23CCC3S(=O)(=O)[O-])sc2ccc3ccccc3c21.[Na+].

What is the InChIKey of sodium 5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]spiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate?

The InChIKey is LGDFGYQFMPJIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O7S3.Na/c34-42(35,36)18-6-16-32-28(41-27-14-12-22-9-4-5-10-24(22)31(27)32)20-29-33(17-15-30(33)43(37,38)39)25-19-23(11-13-26(25)40-29)21-7-2-1-3-8-21;/h1-5,7-14,19-20,30H,6,15-18H2;/q;+1.

What are the key properties of sodium 5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]spiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate?

sodium 5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]spiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate has a molecular weight of 657.75 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]spiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate is sourced from PubChem (CID 58716115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).