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

C45H67N3S+2 — CID 23105017

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

3-[2-[(1E,3E,5E,7Z)-7-(1-dodecyl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium (PubChem CID 23105017) has the molecular formula C45H67N3S+2 and a molecular weight of 682.12 g/mol. Its IUPAC name is 3-[2-[(1E,3E,5E,7Z)-7-(1-dodecyl-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-[(1E,3E,5E,7Z)-7-(1-dodecyl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium
• PubChem CID: 23105017
• Molecular Formula: C45H67N3S+2
• Molecular Weight: 682.12 g/mol
• Exact Mass: 681.50
• IUPAC Name: 3-[2-[(1E,3E,5E,7Z)-7-(1-dodecyl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium
• SMILES: CCCCCCCCCCCCN1/C(=C\C=C\C=C\C=C\c2sc3ccccc3[n+]2CCC[N+](CC)(CC)CC)C(C)(C)c2ccccc21
• InChI: InChI=1S/C45H67N3S/c1-7-11-12-13-14-15-16-17-21-28-36-46-40-31-25-24-30-39(40)45(5,6)43(46)34-22-19-18-20-23-35-44-47(41-32-26-27-33-42(41)49-44)37-29-38-48(8-2,9-3)10-4/h18-20,22-27,30-35H,7-17,21,28-29,36-38H2,1-6H3/q+2
• InChIKey: KVBVEISJXIXOLD-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 22
• 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-[(1E,3E,5E,7Z)-7-(1-dodecyl-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-[(1E,3E,5E,7Z)-7-(1-dodecyl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium (CID 23105017) is 3-[2-[(1E,3E,5E,7Z)-7-(1-dodecyl-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-[(1E,3E,5E,7Z)-7-(1-dodecyl-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-[(1E,3E,5E,7Z)-7-(1-dodecyl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium is CCCCCCCCCCCCN1/C(=C\C=C\C=C\C=C\c2sc3ccccc3[n+]2CCC[N+](CC)(CC)CC)C(C)(C)c2ccccc21.

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

The InChIKey is KVBVEISJXIXOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H67N3S/c1-7-11-12-13-14-15-16-17-21-28-36-46-40-31-25-24-30-39(40)45(5,6)43(46)34-22-19-18-20-23-35-44-47(41-32-26-27-33-42(41)49-44)37-29-38-48(8-2,9-3)10-4/h18-20,22-27,30-35H,7-17,21,28-29,36-38H2,1-6H3/q+2.

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

3-[2-[(1E,3E,5E,7Z)-7-(1-dodecyl-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, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1E,3E,5E,7Z)-7-(1-dodecyl-3,3-dimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl-triethylazanium is sourced from PubChem (CID 23105017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).