3-[5-chloro-2-[2-[(5-chloro-3,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

C24H24Cl2N2O5S — CID 59920674

About 3-[5-chloro-2-[2-[(5-chloro-3,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

3-[5-chloro-2-[2-[(5-chloro-3,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 59920674) has the molecular formula C24H24Cl2N2O5S and a molecular weight of 523.44 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-[(5-chloro-3,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[2-[(5-chloro-3,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
• PubChem CID: 59920674
• Molecular Formula: C24H24Cl2N2O5S
• Molecular Weight: 523.44 g/mol
• Exact Mass: 522.08
• IUPAC Name: 3-[5-chloro-2-[2-[(5-chloro-3,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
• SMILES: CCC(=Cc1oc2cc(C)c(Cl)cc2[n+]1C)C=C1Oc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C24H24Cl2N2O5S/c1-4-16(11-23-27(3)19-14-18(26)15(2)10-22(19)33-23)12-24-28(8-5-9-34(29,30)31)20-13-17(25)6-7-21(20)32-24/h6-7,10-14H,4-5,8-9H2,1-3H3
• InChIKey: MQPQHKDTWSEQQH-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 86.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.44
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 3-[5-chloro-2-[2-[(5-chloro-3,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-chloro-2-[2-[(5-chloro-3,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 59920674) is 3-[5-chloro-2-[2-[(5-chloro-3,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5-chloro-2-[2-[(5-chloro-3,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5-chloro-2-[2-[(5-chloro-3,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is CCC(=Cc1oc2cc(C)c(Cl)cc2[n+]1C)C=C1Oc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[5-chloro-2-[2-[(5-chloro-3,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?

The InChIKey is MQPQHKDTWSEQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O5S/c1-4-16(11-23-27(3)19-14-18(26)15(2)10-22(19)33-23)12-24-28(8-5-9-34(29,30)31)20-13-17(25)6-7-21(20)32-24/h6-7,10-14H,4-5,8-9H2,1-3H3.

What are the key properties of 3-[5-chloro-2-[2-[(5-chloro-3,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?

3-[5-chloro-2-[2-[(5-chloro-3,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 523.44 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[2-[(5-chloro-3,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59920674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).