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

C37H35N2O7S3+ — CID 59062129

About 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]naphtho[2,3-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]naphtho[2,3-e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid (PubChem CID 59062129) has the molecular formula C37H35N2O7S3+ and a molecular weight of 715.90 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]naphtho[2,3-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]naphtho[2,3-e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid
• PubChem CID: 59062129
• Molecular Formula: C37H35N2O7S3+
• Molecular Weight: 715.90 g/mol
• Exact Mass: 715.16
• IUPAC Name: 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]naphtho[2,3-e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid
• SMILES: CCC(/C=C1\Oc2ccc3cc4ccccc4cc3c2N1CCCS(=O)(=O)O)=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O
• InChI: InChI=1S/C37H34N2O7S3/c1-2-25(22-35-39(18-8-20-49(43,44)45)37-30-12-6-5-9-26(30)14-16-33(37)47-35)21-34-38(17-7-19-48(40,41)42)36-31-24-28-11-4-3-10-27(28)23-29(31)13-15-32(36)46-34/h3-6,9-16,21-24H,2,7-8,17-20H2,1H3,(H-,40,41,42,43,44,45)/p+1
• InChIKey: WUXXDSILYRINFU-UHFFFAOYSA-O
• XLogP: 7.74
• TPSA: 125.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.90
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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]naphtho[2,3-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]naphtho[2,3-e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid (CID 59062129) is 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]naphtho[2,3-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]naphtho[2,3-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]naphtho[2,3-e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid is CCC(/C=C1\Oc2ccc3cc4ccccc4cc3c2N1CCCS(=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]naphtho[2,3-e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid?

The InChIKey is WUXXDSILYRINFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H34N2O7S3/c1-2-25(22-35-39(18-8-20-49(43,44)45)37-30-12-6-5-9-26(30)14-16-33(37)47-35)21-34-38(17-7-19-48(40,41)42)36-31-24-28-11-4-3-10-27(28)23-29(31)13-15-32(36)46-34/h3-6,9-16,21-24H,2,7-8,17-20H2,1H3,(H-,40,41,42,43,44,45)/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]naphtho[2,3-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]naphtho[2,3-e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid has a molecular weight of 715.90 g/mol, XLogP of 7.74, 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]naphtho[2,3-e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59062129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).