3-[2-[7-(1-dodecan-2-yl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium

C45H67N3S+2 — CID 58675719

About 3-[2-[7-(1-dodecan-2-yl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium

3-[2-[7-(1-dodecan-2-yl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium (PubChem CID 58675719) has the molecular formula C45H67N3S+2 and a molecular weight of 682.12 g/mol. Its IUPAC name is 3-[2-[7-(1-dodecan-2-yl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium.

Molecular Properties

• Compound Name: 3-[2-[7-(1-dodecan-2-yl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium
• PubChem CID: 58675719
• Molecular Formula: C45H67N3S+2
• Molecular Weight: 682.12 g/mol
• Exact Mass: 681.50
• IUPAC Name: 3-[2-[7-(1-dodecan-2-yl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium
• SMILES: CCCCCCCCCCC(C)N1C(=CC=CC=CC=Cc2sc3ccccc3[n+]2CCC[N+](CC)(CC)CC)C(C)(C)c2ccccc21
• InChI: InChI=1S/C45H67N3S/c1-8-12-13-14-15-16-18-21-29-38(5)47-40-31-25-24-30-39(40)45(6,7)43(47)34-22-19-17-20-23-35-44-46(41-32-26-27-33-42(41)49-44)36-28-37-48(9-2,10-3)11-4/h17,19-20,22-27,30-35,38H,8-16,18,21,28-29,36-37H2,1-7H3/q+2
• InChIKey: PBJZVKRGXWESAG-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.12
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-(1-dodecan-2-yl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium?

The IUPAC name of 3-[2-[7-(1-dodecan-2-yl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium (CID 58675719) is 3-[2-[7-(1-dodecan-2-yl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium.

What is the SMILES notation for 3-[2-[7-(1-dodecan-2-yl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium?

The canonical SMILES for 3-[2-[7-(1-dodecan-2-yl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium is CCCCCCCCCCC(C)N1C(=CC=CC=CC=Cc2sc3ccccc3[n+]2CCC[N+](CC)(CC)CC)C(C)(C)c2ccccc21.

What is the InChIKey of 3-[2-[7-(1-dodecan-2-yl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium?

The InChIKey is PBJZVKRGXWESAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H67N3S/c1-8-12-13-14-15-16-18-21-29-38(5)47-40-31-25-24-30-39(40)45(6,7)43(47)34-22-19-17-20-23-35-44-46(41-32-26-27-33-42(41)49-44)36-28-37-48(9-2,10-3)11-4/h17,19-20,22-27,30-35,38H,8-16,18,21,28-29,36-37H2,1-7H3/q+2.

What are the key properties of 3-[2-[7-(1-dodecan-2-yl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium?

3-[2-[7-(1-dodecan-2-yl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium has a molecular weight of 682.12 g/mol, XLogP of 12.18, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[7-(1-dodecan-2-yl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium is sourced from PubChem (CID 58675719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).