3-[2-[(E,3Z)-3-[3-[6-(2-azaniumylethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

C41H47N4O6S+ — CID 20778135

About 3-[2-[(E,3Z)-3-[3-[6-(2-azaniumylethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[(E,3Z)-3-[3-[6-(2-azaniumylethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 20778135) has the molecular formula C41H47N4O6S+ and a molecular weight of 723.92 g/mol. Its IUPAC name is 3-[2-[(E,3Z)-3-[3-[6-(2-azaniumylethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(E,3Z)-3-[3-[6-(2-azaniumylethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 20778135
• Molecular Formula: C41H47N4O6S+
• Molecular Weight: 723.92 g/mol
• Exact Mass: 723.32
• IUPAC Name: 3-[2-[(E,3Z)-3-[3-[6-(2-azaniumylethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: CC(/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCCCCC(=O)NCC[NH3+])=C\C1Oc2ccc(-c3ccccc3)cc2[NH+]1CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C41H46N4O6S/c1-30(27-41-45(24-11-25-52(47,48)49)36-29-34(18-20-38(36)51-41)32-14-7-3-8-15-32)26-40-44(23-10-4-9-16-39(46)43-22-21-42)35-28-33(17-19-37(35)50-40)31-12-5-2-6-13-31/h2-3,5-8,12-15,17-20,26-29,41H,4,9-11,16,21-25,42H2,1H3,(H,43,46)(H,47,48,49)/p+1/b30-27+,40-26-
• InChIKey: RVMVUQQYIBNFME-UVHHJUQFSA-O
• XLogP: 4.80
• TPSA: 140.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.92
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E,3Z)-3-[3-[6-(2-azaniumylethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(E,3Z)-3-[3-[6-(2-azaniumylethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (CID 20778135) is 3-[2-[(E,3Z)-3-[3-[6-(2-azaniumylethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(E,3Z)-3-[3-[6-(2-azaniumylethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(E,3Z)-3-[3-[6-(2-azaniumylethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is CC(/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCCCCC(=O)NCC[NH3+])=C\C1Oc2ccc(-c3ccccc3)cc2[NH+]1CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[2-[(E,3Z)-3-[3-[6-(2-azaniumylethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is RVMVUQQYIBNFME-UVHHJUQFSA-O. The full InChI is InChI=1S/C41H46N4O6S/c1-30(27-41-45(24-11-25-52(47,48)49)36-29-34(18-20-38(36)51-41)32-14-7-3-8-15-32)26-40-44(23-10-4-9-16-39(46)43-22-21-42)35-28-33(17-19-37(35)50-40)31-12-5-2-6-13-31/h2-3,5-8,12-15,17-20,26-29,41H,4,9-11,16,21-25,42H2,1H3,(H,43,46)(H,47,48,49)/p+1/b30-27+,40-26-.

What are the key properties of 3-[2-[(E,3Z)-3-[3-[6-(2-azaniumylethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?

3-[2-[(E,3Z)-3-[3-[6-(2-azaniumylethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 723.92 g/mol, XLogP of 4.80, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E,3Z)-3-[3-[6-(2-azaniumylethylamino)-6-oxohexyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 20778135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).