3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid

C32H31N2O5S+ — CID 14344129

About 3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid

3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 14344129) has the molecular formula C32H31N2O5S+ and a molecular weight of 555.68 g/mol. Its IUPAC name is 3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
• PubChem CID: 14344129
• Molecular Formula: C32H31N2O5S+
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.19
• IUPAC Name: 3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
• SMILES: CCC(/C=C1\Oc2cc3ccccc3cc2N1CC)=C\c1oc2cc3ccccc3cc2[n+]1CCCS(=O)(=O)O
• InChI: InChI=1S/C32H30N2O5S/c1-3-22(16-31-33(4-2)27-18-23-10-5-7-12-25(23)20-29(27)38-31)17-32-34(14-9-15-40(35,36)37)28-19-24-11-6-8-13-26(24)21-30(28)39-32/h5-8,10-13,16-21H,3-4,9,14-15H2,1-2H3/p+1
• InChIKey: FLORHIKMOZXKAS-UHFFFAOYSA-O
• XLogP: 6.86
• TPSA: 83.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid (CID 14344129) is 3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid is CCC(/C=C1\Oc2cc3ccccc3cc2N1CC)=C\c1oc2cc3ccccc3cc2[n+]1CCCS(=O)(=O)O.

What is the InChIKey of 3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid?

The InChIKey is FLORHIKMOZXKAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H30N2O5S/c1-3-22(16-31-33(4-2)27-18-23-10-5-7-12-25(23)20-29(27)38-31)17-32-34(14-9-15-40(35,36)37)28-19-24-11-6-8-13-26(24)21-30(28)39-32/h5-8,10-13,16-21H,3-4,9,14-15H2,1-2H3/p+1.

What are the key properties of 3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid?

3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 555.68 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 14344129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).