[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate

C30H26N2O5S — CID 59937945

About [2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate

[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate (PubChem CID 59937945) has the molecular formula C30H26N2O5S and a molecular weight of 526.61 g/mol. Its IUPAC name is [2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate.

Molecular Properties

• Compound Name: [2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate
• PubChem CID: 59937945
• Molecular Formula: C30H26N2O5S
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.16
• IUPAC Name: [2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate
• SMILES: CCC(/C=C1\Oc2ccc3ccccc3c2N1CC)=C\c1oc2ccc3ccccc3c2[n+]1CS(=O)(=O)[O-]
• InChI: InChI=1S/C30H26N2O5S/c1-3-20(17-27-31(4-2)29-23-11-7-5-9-21(23)13-15-25(29)36-27)18-28-32(19-38(33,34)35)30-24-12-8-6-10-22(24)14-16-26(30)37-28/h5-18H,3-4,19H2,1-2H3
• InChIKey: GTILLDXLTMAPSP-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 86.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	6.08
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 [2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate?

The IUPAC name of [2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate (CID 59937945) is [2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate.

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

The canonical SMILES for [2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate is CCC(/C=C1\Oc2ccc3ccccc3c2N1CC)=C\c1oc2ccc3ccccc3c2[n+]1CS(=O)(=O)[O-].

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

The InChIKey is GTILLDXLTMAPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5S/c1-3-20(17-27-31(4-2)29-23-11-7-5-9-21(23)13-15-25(29)36-27)18-28-32(19-38(33,34)35)30-24-12-8-6-10-22(24)14-16-26(30)37-28/h5-18H,3-4,19H2,1-2H3.

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

[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate has a molecular weight of 526.61 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate is sourced from PubChem (CID 59937945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).