3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanyl-N-[3-[4-[1-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylpropanoylamino]propyl]piperazin-1-yl]propyl]propanamide diiodide

C64H66I2N8O2S4 — CID 159058468

About 3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanyl-N-[3-[4-[1-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylpropanoylamino]propyl]piperazin-1-yl]propyl]propanamide diiodide

3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanyl-N-[3-[4-[1-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylpropanoylamino]propyl]piperazin-1-yl]propyl]propanamide diiodide (PubChem CID 159058468) has the molecular formula C64H66I2N8O2S4 and a molecular weight of 1361.36 g/mol. Its IUPAC name is 3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanyl-N-[3-[4-[1-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylpropanoylamino]propyl]piperazin-1-yl]propyl]propanamide diiodide.

Molecular Properties

• Compound Name: 3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanyl-N-[3-[4-[1-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylpropanoylamino]propyl]piperazin-1-yl]propyl]propanamide diiodide
• PubChem CID: 159058468
• Molecular Formula: C64H66I2N8O2S4
• Molecular Weight: 1361.36 g/mol
• Exact Mass: 1360.23
• IUPAC Name: 3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanyl-N-[3-[4-[1-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylpropanoylamino]propyl]piperazin-1-yl]propyl]propanamide diiodide
• SMILES: CCC(NC(=O)CCSc1cc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1)N1CCN(CCCNC(=O)CCSc2cc(C=C3Sc4ccccc4N3C)c3ccccc3[n+]2-c2ccccc2)CC1.[I-].[I-]
• InChI: InChI=1S/C64H64N8O2S4.2HI/c1-4-58(66-60(74)33-41-76-64-45-47(43-62-68(3)55-29-16-18-31-57(55)78-62)51-25-12-14-27-53(51)72(64)49-22-9-6-10-23-49)70-38-36-69(37-39-70)35-19-34-65-59(73)32-40-75-63-44-46(42-61-67(2)54-28-15-17-30-56(54)77-61)50-24-11-13-26-52(50)71(63)48-20-7-5-8-21-48;;/h5-18,20-31,42-45,58H,4,19,32-41H2,1-3H3;2*1H
• InChIKey: NTXWHQDNRDRBFO-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 78.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1361.36
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanyl-N-[3-[4-[1-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylpropanoylamino]propyl]piperazin-1-yl]propyl]propanamide diiodide?

The IUPAC name of 3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanyl-N-[3-[4-[1-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylpropanoylamino]propyl]piperazin-1-yl]propyl]propanamide diiodide (CID 159058468) is 3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanyl-N-[3-[4-[1-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylpropanoylamino]propyl]piperazin-1-yl]propyl]propanamide diiodide.

What is the SMILES notation for 3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanyl-N-[3-[4-[1-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylpropanoylamino]propyl]piperazin-1-yl]propyl]propanamide diiodide?

The canonical SMILES for 3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanyl-N-[3-[4-[1-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylpropanoylamino]propyl]piperazin-1-yl]propyl]propanamide diiodide is CCC(NC(=O)CCSc1cc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1)N1CCN(CCCNC(=O)CCSc2cc(C=C3Sc4ccccc4N3C)c3ccccc3[n+]2-c2ccccc2)CC1.[I-].[I-].

What is the InChIKey of 3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanyl-N-[3-[4-[1-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylpropanoylamino]propyl]piperazin-1-yl]propyl]propanamide diiodide?

The InChIKey is NTXWHQDNRDRBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H64N8O2S4.2HI/c1-4-58(66-60(74)33-41-76-64-45-47(43-62-68(3)55-29-16-18-31-57(55)78-62)51-25-12-14-27-53(51)72(64)49-22-9-6-10-23-49)70-38-36-69(37-39-70)35-19-34-65-59(73)32-40-75-63-44-46(42-61-67(2)54-28-15-17-30-56(54)77-61)50-24-11-13-26-52(50)71(63)48-20-7-5-8-21-48;;/h5-18,20-31,42-45,58H,4,19,32-41H2,1-3H3;2*1H.

What are the key properties of 3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanyl-N-[3-[4-[1-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylpropanoylamino]propyl]piperazin-1-yl]propyl]propanamide diiodide?

3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanyl-N-[3-[4-[1-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylpropanoylamino]propyl]piperazin-1-yl]propyl]propanamide diiodide has a molecular weight of 1361.36 g/mol, XLogP of 6.28, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanyl-N-[3-[4-[1-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylpropanoylamino]propyl]piperazin-1-yl]propyl]propanamide diiodide is sourced from PubChem (CID 159058468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).