(2E)-3-heptyl-2-[(2E,4E)-5-(3-heptylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole

C41H47N2S2+ — CID 58582687

About (2E)-3-heptyl-2-[(2E,4E)-5-(3-heptylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole

(2E)-3-heptyl-2-[(2E,4E)-5-(3-heptylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole (PubChem CID 58582687) has the molecular formula C41H47N2S2+ and a molecular weight of 631.98 g/mol. Its IUPAC name is (2E)-3-heptyl-2-[(2E,4E)-5-(3-heptylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole.

Molecular Properties

• Compound Name: (2E)-3-heptyl-2-[(2E,4E)-5-(3-heptylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole
• PubChem CID: 58582687
• Molecular Formula: C41H47N2S2+
• Molecular Weight: 631.98 g/mol
• Exact Mass: 631.32
• IUPAC Name: (2E)-3-heptyl-2-[(2E,4E)-5-(3-heptylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole
• SMILES: CCCCCCCN1/C(=C\C=C\C=C\c2sc3c4ccccc4ccc3[n+]2CCCCCCC)Sc2c1ccc1ccccc21
• InChI: InChI=1S/C41H47N2S2/c1-3-5-7-9-18-30-42-36-28-26-32-20-14-16-22-34(32)40(36)44-38(42)24-12-11-13-25-39-43(31-19-10-8-6-4-2)37-29-27-33-21-15-17-23-35(33)41(37)45-39/h11-17,20-29H,3-10,18-19,30-31H2,1-2H3/q+1
• InChIKey: QKUPGMINYNBDOK-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.98
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-heptyl-2-[(2E,4E)-5-(3-heptylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole?

The IUPAC name of (2E)-3-heptyl-2-[(2E,4E)-5-(3-heptylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole (CID 58582687) is (2E)-3-heptyl-2-[(2E,4E)-5-(3-heptylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole.

What is the SMILES notation for (2E)-3-heptyl-2-[(2E,4E)-5-(3-heptylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole?

The canonical SMILES for (2E)-3-heptyl-2-[(2E,4E)-5-(3-heptylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole is CCCCCCCN1/C(=C\C=C\C=C\c2sc3c4ccccc4ccc3[n+]2CCCCCCC)Sc2c1ccc1ccccc21.

What is the InChIKey of (2E)-3-heptyl-2-[(2E,4E)-5-(3-heptylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole?

The InChIKey is QKUPGMINYNBDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N2S2/c1-3-5-7-9-18-30-42-36-28-26-32-20-14-16-22-34(32)40(36)44-38(42)24-12-11-13-25-39-43(31-19-10-8-6-4-2)37-29-27-33-21-15-17-23-35(33)41(37)45-39/h11-17,20-29H,3-10,18-19,30-31H2,1-2H3/q+1.

What are the key properties of (2E)-3-heptyl-2-[(2E,4E)-5-(3-heptylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole?

(2E)-3-heptyl-2-[(2E,4E)-5-(3-heptylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole has a molecular weight of 631.98 g/mol, XLogP of 12.46, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-heptyl-2-[(2E,4E)-5-(3-heptylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole is sourced from PubChem (CID 58582687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).