3-[(2Z)-2-[(2E)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonic acid

C31H29N2O5S+ — CID 20600362

About 3-[(2Z)-2-[(2E)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonic acid

3-[(2Z)-2-[(2E)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 20600362) has the molecular formula C31H29N2O5S+ and a molecular weight of 541.65 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(2E)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 20600362
• Molecular Formula: C31H29N2O5S+
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.18
• IUPAC Name: 3-[(2Z)-2-[(2E)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonic acid
• SMILES: CCC(/C=C1\Oc2cc3ccccc3cc2N1CCCS(=O)(=O)O)=C\c1oc2ccc3ccccc3c2[n+]1C
• InChI: InChI=1S/C31H28N2O5S/c1-3-21(17-29-32(2)31-25-12-7-6-9-22(25)13-14-27(31)37-29)18-30-33(15-8-16-39(34,35)36)26-19-23-10-4-5-11-24(23)20-28(26)38-30/h4-7,9-14,17-20H,3,8,15-16H2,1-2H3/p+1
• InChIKey: JJEQJKVYXMEOJX-UHFFFAOYSA-O
• XLogP: 6.38
• TPSA: 83.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	6.38
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-[(2Z)-2-[(2E)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2Z)-2-[(2E)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonic acid (CID 20600362) is 3-[(2Z)-2-[(2E)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2Z)-2-[(2E)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2Z)-2-[(2E)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonic acid is CCC(/C=C1\Oc2cc3ccccc3cc2N1CCCS(=O)(=O)O)=C\c1oc2ccc3ccccc3c2[n+]1C.

What is the InChIKey of 3-[(2Z)-2-[(2E)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonic acid?

The InChIKey is JJEQJKVYXMEOJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H28N2O5S/c1-3-21(17-29-32(2)31-25-12-7-6-9-22(25)13-14-27(31)37-29)18-30-33(15-8-16-39(34,35)36)26-19-23-10-4-5-11-24(23)20-28(26)38-30/h4-7,9-14,17-20H,3,8,15-16H2,1-2H3/p+1.

What are the key properties of 3-[(2Z)-2-[(2E)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonic acid?

3-[(2Z)-2-[(2E)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 541.65 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(2E)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 20600362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).