6-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[4-[7-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxoheptyl]azanidylbutoxy]ethyl]hexanimidate

C59H66N6O3S2 — CID 86281081

About 6-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[4-[7-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxoheptyl]azanidylbutoxy]ethyl]hexanimidate

6-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[4-[7-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxoheptyl]azanidylbutoxy]ethyl]hexanimidate (PubChem CID 86281081) has the molecular formula C59H66N6O3S2 and a molecular weight of 971.35 g/mol. Its IUPAC name is 6-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[4-[7-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxoheptyl]azanidylbutoxy]ethyl]hexanimidate.

Molecular Properties

• Compound Name: 6-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[4-[7-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxoheptyl]azanidylbutoxy]ethyl]hexanimidate
• PubChem CID: 86281081
• Molecular Formula: C59H66N6O3S2
• Molecular Weight: 971.35 g/mol
• Exact Mass: 970.46
• IUPAC Name: 6-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[4-[7-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxoheptyl]azanidylbutoxy]ethyl]hexanimidate
• SMILES: CN1/C(=C/C=C/c2cc[n+](CCCCC/C([O-])=N/CCOCCCC[N-]CC(=O)CCCCC[n+]3ccc(/C=C/C=C4/Sc5ccccc5N4C)c4ccccc43)c3ccccc23)Sc2ccccc21
• InChI: InChI=1S/C59H66N6O3S2/c1-62-53-28-11-13-30-55(53)69-58(62)33-19-21-46-35-41-64(51-26-9-7-24-49(46)51)39-16-3-5-23-48(66)45-60-37-15-18-43-68-44-38-61-57(67)32-6-4-17-40-65-42-36-47(50-25-8-10-27-52(50)65)22-20-34-59-63(2)54-29-12-14-31-56(54)70-59/h7-14,19-22,24-31,33-36,41-42H,3-6,15-18,23,32,37-40,43-45H2,1-2H3
• InChIKey: FYKSENWLVZSVFI-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 90.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.35
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[4-[7-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxoheptyl]azanidylbutoxy]ethyl]hexanimidate?

The IUPAC name of 6-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[4-[7-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxoheptyl]azanidylbutoxy]ethyl]hexanimidate (CID 86281081) is 6-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[4-[7-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxoheptyl]azanidylbutoxy]ethyl]hexanimidate.

What is the SMILES notation for 6-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[4-[7-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxoheptyl]azanidylbutoxy]ethyl]hexanimidate?

The canonical SMILES for 6-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[4-[7-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxoheptyl]azanidylbutoxy]ethyl]hexanimidate is CN1/C(=C/C=C/c2cc[n+](CCCCC/C([O-])=N/CCOCCCC[N-]CC(=O)CCCCC[n+]3ccc(/C=C/C=C4/Sc5ccccc5N4C)c4ccccc43)c3ccccc23)Sc2ccccc21.

What is the InChIKey of 6-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[4-[7-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxoheptyl]azanidylbutoxy]ethyl]hexanimidate?

The InChIKey is FYKSENWLVZSVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H66N6O3S2/c1-62-53-28-11-13-30-55(53)69-58(62)33-19-21-46-35-41-64(51-26-9-7-24-49(46)51)39-16-3-5-23-48(66)45-60-37-15-18-43-68-44-38-61-57(67)32-6-4-17-40-65-42-36-47(50-25-8-10-27-52(50)65)22-20-34-59-63(2)54-29-12-14-31-56(54)70-59/h7-14,19-22,24-31,33-36,41-42H,3-6,15-18,23,32,37-40,43-45H2,1-2H3.

What are the key properties of 6-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[4-[7-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxoheptyl]azanidylbutoxy]ethyl]hexanimidate?

6-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[4-[7-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxoheptyl]azanidylbutoxy]ethyl]hexanimidate has a molecular weight of 971.35 g/mol, XLogP of 12.08, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[4-[7-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxoheptyl]azanidylbutoxy]ethyl]hexanimidate is sourced from PubChem (CID 86281081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).