3-[5,6-bis(prop-1-ynyl)-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

C35H35N2O7S3+ — CID 72595228

About 3-[5,6-bis(prop-1-ynyl)-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

3-[5,6-bis(prop-1-ynyl)-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 72595228) has the molecular formula C35H35N2O7S3+ and a molecular weight of 691.87 g/mol. Its IUPAC name is 3-[5,6-bis(prop-1-ynyl)-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5,6-bis(prop-1-ynyl)-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 72595228
• Molecular Formula: C35H35N2O7S3+
• Molecular Weight: 691.87 g/mol
• Exact Mass: 691.16
• IUPAC Name: 3-[5,6-bis(prop-1-ynyl)-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• SMILES: CC#Cc1cc2c(cc1C#CC)N(CCCS(=O)(=O)O)C(=CC(=Cc1sc3ccc4ccccc4c3[n+]1CCCS(=O)(=O)O)CC)O2
• InChI: InChI=1S/C35H34N2O7S3/c1-4-11-27-23-30-31(24-28(27)12-5-2)44-33(36(30)17-9-19-46(38,39)40)21-25(6-3)22-34-37(18-10-20-47(41,42)43)35-29-14-8-7-13-26(29)15-16-32(35)45-34/h7-8,13-16,21-24H,6,9-10,17-20H2,1-3H3,(H-,38,39,40,41,42,43)/p+1
• InChIKey: YNUSVVKNVASIKC-UHFFFAOYSA-O
• XLogP: 6.17
• TPSA: 125.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.87
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5,6-bis(prop-1-ynyl)-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[5,6-bis(prop-1-ynyl)-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 72595228) is 3-[5,6-bis(prop-1-ynyl)-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5,6-bis(prop-1-ynyl)-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[5,6-bis(prop-1-ynyl)-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is CC#Cc1cc2c(cc1C#CC)N(CCCS(=O)(=O)O)C(=CC(=Cc1sc3ccc4ccccc4c3[n+]1CCCS(=O)(=O)O)CC)O2.

What is the InChIKey of 3-[5,6-bis(prop-1-ynyl)-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The InChIKey is YNUSVVKNVASIKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H34N2O7S3/c1-4-11-27-23-30-31(24-28(27)12-5-2)44-33(36(30)17-9-19-46(38,39)40)21-25(6-3)22-34-37(18-10-20-47(41,42)43)35-29-14-8-7-13-26(29)15-16-32(35)45-34/h7-8,13-16,21-24H,6,9-10,17-20H2,1-3H3,(H-,38,39,40,41,42,43)/p+1.

What are the key properties of 3-[5,6-bis(prop-1-ynyl)-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

3-[5,6-bis(prop-1-ynyl)-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 691.87 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5,6-bis(prop-1-ynyl)-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 72595228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).