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

C33H33N2O7S3+ — CID 14344591

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

3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid (PubChem CID 14344591) has the molecular formula C33H33N2O7S3+ and a molecular weight of 665.84 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid
• PubChem CID: 14344591
• Molecular Formula: C33H33N2O7S3+
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.14
• IUPAC Name: 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid
• SMILES: CCC(/C=C1\Oc2ccc3ccccc3c2N1CCCS(=O)(=O)O)=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O
• InChI: InChI=1S/C33H32N2O7S3/c1-2-23(21-30-34(17-7-19-44(36,37)38)32-26-11-5-3-9-24(26)13-15-28(32)42-30)22-31-35(18-8-20-45(39,40)41)33-27-12-6-4-10-25(27)14-16-29(33)43-31/h3-6,9-16,21-22H,2,7-8,17-20H2,1H3,(H-,36,37,38,39,40,41)/p+1
• InChIKey: IUHDWYYBZOHWAD-UHFFFAOYSA-O
• XLogP: 6.58
• TPSA: 125.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	6.58
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'}

Frequently Asked Questions

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

The IUPAC name of 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid (CID 14344591) is 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid.

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

The canonical SMILES for 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid is CCC(/C=C1\Oc2ccc3ccccc3c2N1CCCS(=O)(=O)O)=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O.

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

The InChIKey is IUHDWYYBZOHWAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H32N2O7S3/c1-2-23(21-30-34(17-7-19-44(36,37)38)32-26-11-5-3-9-24(26)13-15-28(32)42-30)22-31-35(18-8-20-45(39,40)41)33-27-12-6-4-10-25(27)14-16-29(33)43-31/h3-6,9-16,21-22H,2,7-8,17-20H2,1H3,(H-,36,37,38,39,40,41)/p+1.

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

3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid has a molecular weight of 665.84 g/mol, XLogP of 6.58, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 14344591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).