2-[4-[(E,3Z)-3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[2-[[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxopropyl]amino]ethoxy]ethyl]acetamide

C48H46N6O3S2+2 — CID 59623634

About 2-[4-[(E,3Z)-3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[2-[[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxopropyl]amino]ethoxy]ethyl]acetamide

2-[4-[(E,3Z)-3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[2-[[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxopropyl]amino]ethoxy]ethyl]acetamide (PubChem CID 59623634) has the molecular formula C48H46N6O3S2+2 and a molecular weight of 819.07 g/mol. Its IUPAC name is 2-[4-[(E,3Z)-3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[2-[[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxopropyl]amino]ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E,3Z)-3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[2-[[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxopropyl]amino]ethoxy]ethyl]acetamide
• PubChem CID: 59623634
• Molecular Formula: C48H46N6O3S2+2
• Molecular Weight: 819.07 g/mol
• Exact Mass: 818.31
• IUPAC Name: 2-[4-[(E,3Z)-3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[2-[[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxopropyl]amino]ethoxy]ethyl]acetamide
• SMILES: CN1C(=CC=Cc2cc[n+](CC(=O)CNCCOCCNC(=O)C[n+]3ccc(/C=C/C=C4/Nc5ccccc5S4)c4ccccc43)c3ccccc23)Sc2ccccc21
• InChI: InChI=1S/C48H44N6O3S2/c1-52-43-19-7-9-21-45(43)59-48(52)23-11-13-36-24-28-53(41-17-5-2-14-38(36)41)33-37(55)32-49-26-30-57-31-27-50-46(56)34-54-29-25-35(39-15-3-6-18-42(39)54)12-10-22-47-51-40-16-4-8-20-44(40)58-47/h2-25,28-29,49H,26-27,30-34H2,1H3/p+2
• InChIKey: PCXGTTCJTXJTCB-UHFFFAOYSA-P
• XLogP: 7.73
• TPSA: 90.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.07
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E,3Z)-3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[2-[[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxopropyl]amino]ethoxy]ethyl]acetamide?

The IUPAC name of 2-[4-[(E,3Z)-3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[2-[[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxopropyl]amino]ethoxy]ethyl]acetamide (CID 59623634) is 2-[4-[(E,3Z)-3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[2-[[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxopropyl]amino]ethoxy]ethyl]acetamide.

What is the SMILES notation for 2-[4-[(E,3Z)-3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[2-[[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxopropyl]amino]ethoxy]ethyl]acetamide?

The canonical SMILES for 2-[4-[(E,3Z)-3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[2-[[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxopropyl]amino]ethoxy]ethyl]acetamide is CN1C(=CC=Cc2cc[n+](CC(=O)CNCCOCCNC(=O)C[n+]3ccc(/C=C/C=C4/Nc5ccccc5S4)c4ccccc43)c3ccccc23)Sc2ccccc21.

What is the InChIKey of 2-[4-[(E,3Z)-3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[2-[[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxopropyl]amino]ethoxy]ethyl]acetamide?

The InChIKey is PCXGTTCJTXJTCB-UHFFFAOYSA-P. The full InChI is InChI=1S/C48H44N6O3S2/c1-52-43-19-7-9-21-45(43)59-48(52)23-11-13-36-24-28-53(41-17-5-2-14-38(36)41)33-37(55)32-49-26-30-57-31-27-50-46(56)34-54-29-25-35(39-15-3-6-18-42(39)54)12-10-22-47-51-40-16-4-8-20-44(40)58-47/h2-25,28-29,49H,26-27,30-34H2,1H3/p+2.

What are the key properties of 2-[4-[(E,3Z)-3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[2-[[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxopropyl]amino]ethoxy]ethyl]acetamide?

2-[4-[(E,3Z)-3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[2-[[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxopropyl]amino]ethoxy]ethyl]acetamide has a molecular weight of 819.07 g/mol, XLogP of 7.73, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E,3Z)-3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[2-[[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxopropyl]amino]ethoxy]ethyl]acetamide is sourced from PubChem (CID 59623634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).