1-[9-methyl-2-[2-[[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1,3]oxazolo[5,4-b]carbazol-3-yl]buta-1,2,3-triene-1-sulfonate

C37H28N3O8S2- — CID 59044421

About 1-[9-methyl-2-[2-[[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1,3]oxazolo[5,4-b]carbazol-3-yl]buta-1,2,3-triene-1-sulfonate

1-[9-methyl-2-[2-[[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1,3]oxazolo[5,4-b]carbazol-3-yl]buta-1,2,3-triene-1-sulfonate (PubChem CID 59044421) has the molecular formula C37H28N3O8S2- and a molecular weight of 706.78 g/mol. Its IUPAC name is 1-[9-methyl-2-[2-[[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1,3]oxazolo[5,4-b]carbazol-3-yl]buta-1,2,3-triene-1-sulfonate.

Molecular Properties

• Compound Name: 1-[9-methyl-2-[2-[[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1,3]oxazolo[5,4-b]carbazol-3-yl]buta-1,2,3-triene-1-sulfonate
• PubChem CID: 59044421
• Molecular Formula: C37H28N3O8S2-
• Molecular Weight: 706.78 g/mol
• Exact Mass: 706.13
• IUPAC Name: 1-[9-methyl-2-[2-[[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1,3]oxazolo[5,4-b]carbazol-3-yl]buta-1,2,3-triene-1-sulfonate
• SMILES: C=C=C=C(N1C(=CC(=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CS(=O)(=O)[O-])CC)Oc2cc3c(cc21)c1ccccc1n3C)S(=O)(=O)[O-]
• InChI: InChI=1S/C37H29N3O8S2/c1-4-11-37(50(44,45)46)40-32-21-28-27-14-9-10-15-29(27)38(3)30(28)22-34(32)48-36(40)19-24(5-2)18-35-39(23-49(41,42)43)31-20-26(16-17-33(31)47-35)25-12-7-6-8-13-25/h6-10,12-22H,1,5,23H2,2-3H3,(H-,41,42,43,44,45,46)/p-1
• InChIKey: ZQDFRDNRBJXAFC-UHFFFAOYSA-M
• XLogP: 6.40
• TPSA: 148.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.78
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[9-methyl-2-[2-[[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1,3]oxazolo[5,4-b]carbazol-3-yl]buta-1,2,3-triene-1-sulfonate?

The IUPAC name of 1-[9-methyl-2-[2-[[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1,3]oxazolo[5,4-b]carbazol-3-yl]buta-1,2,3-triene-1-sulfonate (CID 59044421) is 1-[9-methyl-2-[2-[[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1,3]oxazolo[5,4-b]carbazol-3-yl]buta-1,2,3-triene-1-sulfonate.

What is the SMILES notation for 1-[9-methyl-2-[2-[[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1,3]oxazolo[5,4-b]carbazol-3-yl]buta-1,2,3-triene-1-sulfonate?

The canonical SMILES for 1-[9-methyl-2-[2-[[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1,3]oxazolo[5,4-b]carbazol-3-yl]buta-1,2,3-triene-1-sulfonate is C=C=C=C(N1C(=CC(=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CS(=O)(=O)[O-])CC)Oc2cc3c(cc21)c1ccccc1n3C)S(=O)(=O)[O-].

What is the InChIKey of 1-[9-methyl-2-[2-[[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1,3]oxazolo[5,4-b]carbazol-3-yl]buta-1,2,3-triene-1-sulfonate?

The InChIKey is ZQDFRDNRBJXAFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H29N3O8S2/c1-4-11-37(50(44,45)46)40-32-21-28-27-14-9-10-15-29(27)38(3)30(28)22-34(32)48-36(40)19-24(5-2)18-35-39(23-49(41,42)43)31-20-26(16-17-33(31)47-35)25-12-7-6-8-13-25/h6-10,12-22H,1,5,23H2,2-3H3,(H-,41,42,43,44,45,46)/p-1.

What are the key properties of 1-[9-methyl-2-[2-[[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1,3]oxazolo[5,4-b]carbazol-3-yl]buta-1,2,3-triene-1-sulfonate?

1-[9-methyl-2-[2-[[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1,3]oxazolo[5,4-b]carbazol-3-yl]buta-1,2,3-triene-1-sulfonate has a molecular weight of 706.78 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-methyl-2-[2-[[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1,3]oxazolo[5,4-b]carbazol-3-yl]buta-1,2,3-triene-1-sulfonate is sourced from PubChem (CID 59044421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).