4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid

C36H43N2O8S2+ — CID 59875433

About 4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid

4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid (PubChem CID 59875433) has the molecular formula C36H43N2O8S2+ and a molecular weight of 695.88 g/mol. Its IUPAC name is 4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
• PubChem CID: 59875433
• Molecular Formula: C36H43N2O8S2+
• Molecular Weight: 695.88 g/mol
• Exact Mass: 695.25
• IUPAC Name: 4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
• SMILES: CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCS(=O)(=O)O)C=C1Oc2ccc(C(C)(C)CC)cc2N1CCCCS(=O)(=O)O
• InChI: InChI=1S/C36H42N2O8S2/c1-5-26(22-34-37(18-10-11-20-47(39,40)41)31-25-29(36(3,4)6-2)15-17-33(31)46-34)23-35-38(19-21-48(42,43)44)30-24-28(14-16-32(30)45-35)27-12-8-7-9-13-27/h7-9,12-17,22-25H,5-6,10-11,18-21H2,1-4H3,(H-,39,40,41,42,43,44)/p+1
• InChIKey: UDBBAOAOVUNEGR-UHFFFAOYSA-O
• XLogP: 7.16
• TPSA: 138.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.88
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid (CID 59875433) is 4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid is CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCS(=O)(=O)O)C=C1Oc2ccc(C(C)(C)CC)cc2N1CCCCS(=O)(=O)O.

What is the InChIKey of 4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?

The InChIKey is UDBBAOAOVUNEGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H42N2O8S2/c1-5-26(22-34-37(18-10-11-20-47(39,40)41)31-25-29(36(3,4)6-2)15-17-33(31)46-34)23-35-38(19-21-48(42,43)44)30-24-28(14-16-32(30)45-35)27-12-8-7-9-13-27/h7-9,12-17,22-25H,5-6,10-11,18-21H2,1-4H3,(H-,39,40,41,42,43,44)/p+1.

What are the key properties of 4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?

4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid has a molecular weight of 695.88 g/mol, XLogP of 7.16, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59875433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).