4-[(2Z)-5-bromo-2-[(E)-3-[5-bromo-3-(4-sulfinatooxybutyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]butyl sulfite

C26H27Br2N2O8S2- — CID 22974746

About 4-[(2Z)-5-bromo-2-[(E)-3-[5-bromo-3-(4-sulfinatooxybutyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]butyl sulfite

4-[(2Z)-5-bromo-2-[(E)-3-[5-bromo-3-(4-sulfinatooxybutyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]butyl sulfite (PubChem CID 22974746) has the molecular formula C26H27Br2N2O8S2- and a molecular weight of 719.45 g/mol. Its IUPAC name is 4-[(2Z)-5-bromo-2-[(E)-3-[5-bromo-3-(4-sulfinatooxybutyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]butyl sulfite.

Molecular Properties

• Compound Name: 4-[(2Z)-5-bromo-2-[(E)-3-[5-bromo-3-(4-sulfinatooxybutyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]butyl sulfite
• PubChem CID: 22974746
• Molecular Formula: C26H27Br2N2O8S2-
• Molecular Weight: 719.45 g/mol
• Exact Mass: 716.96
• IUPAC Name: 4-[(2Z)-5-bromo-2-[(E)-3-[5-bromo-3-(4-sulfinatooxybutyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]butyl sulfite
• SMILES: CC(/C=C1\Oc2ccc(Br)cc2N1CCCCOS(=O)[O-])=C\c1oc2ccc(Br)cc2[n+]1CCCCOS(=O)[O-]
• InChI: InChI=1S/C26H28Br2N2O8S2/c1-18(14-25-29(10-2-4-12-35-39(31)32)21-16-19(27)6-8-23(21)37-25)15-26-30(11-3-5-13-36-40(33)34)22-17-20(28)7-9-24(22)38-26/h6-9,14-17H,2-5,10-13H2,1H3,(H-,31,32,33,34)/p-1
• InChIKey: WHUSLCXGOBSBHX-UHFFFAOYSA-M
• XLogP: 5.57
• TPSA: 128.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.45
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-5-bromo-2-[(E)-3-[5-bromo-3-(4-sulfinatooxybutyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]butyl sulfite?

The IUPAC name of 4-[(2Z)-5-bromo-2-[(E)-3-[5-bromo-3-(4-sulfinatooxybutyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]butyl sulfite (CID 22974746) is 4-[(2Z)-5-bromo-2-[(E)-3-[5-bromo-3-(4-sulfinatooxybutyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]butyl sulfite.

What is the SMILES notation for 4-[(2Z)-5-bromo-2-[(E)-3-[5-bromo-3-(4-sulfinatooxybutyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]butyl sulfite?

The canonical SMILES for 4-[(2Z)-5-bromo-2-[(E)-3-[5-bromo-3-(4-sulfinatooxybutyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]butyl sulfite is CC(/C=C1\Oc2ccc(Br)cc2N1CCCCOS(=O)[O-])=C\c1oc2ccc(Br)cc2[n+]1CCCCOS(=O)[O-].

What is the InChIKey of 4-[(2Z)-5-bromo-2-[(E)-3-[5-bromo-3-(4-sulfinatooxybutyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]butyl sulfite?

The InChIKey is WHUSLCXGOBSBHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H28Br2N2O8S2/c1-18(14-25-29(10-2-4-12-35-39(31)32)21-16-19(27)6-8-23(21)37-25)15-26-30(11-3-5-13-36-40(33)34)22-17-20(28)7-9-24(22)38-26/h6-9,14-17H,2-5,10-13H2,1H3,(H-,31,32,33,34)/p-1.

What are the key properties of 4-[(2Z)-5-bromo-2-[(E)-3-[5-bromo-3-(4-sulfinatooxybutyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]butyl sulfite?

4-[(2Z)-5-bromo-2-[(E)-3-[5-bromo-3-(4-sulfinatooxybutyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]butyl sulfite has a molecular weight of 719.45 g/mol, XLogP of 5.57, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-5-bromo-2-[(E)-3-[5-bromo-3-(4-sulfinatooxybutyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]butyl sulfite is sourced from PubChem (CID 22974746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).