3-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium

C51H62N6S2+4 — CID 6440332

About 3-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium

3-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium (PubChem CID 6440332) has the molecular formula C51H62N6S2+4 and a molecular weight of 823.23 g/mol. Its IUPAC name is 3-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium.

Molecular Properties

• Compound Name: 3-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium
• PubChem CID: 6440332
• Molecular Formula: C51H62N6S2+4
• Molecular Weight: 823.23 g/mol
• Exact Mass: 822.45
• IUPAC Name: 3-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium
• SMILES: CN1/C(=C\c2cc[n+](CCCC[N+](C)(C)CCC[N+](C)(C)CCCC[n+]3ccc(/C=C4/Sc5ccccc5N4C)c4ccccc43)c3ccccc23)Sc2ccccc21
• InChI: InChI=1S/C51H62N6S2/c1-52-46-24-11-13-26-48(46)58-50(52)38-40-28-32-54(44-22-9-7-20-42(40)44)30-15-17-34-56(3,4)36-19-37-57(5,6)35-18-16-31-55-33-29-41(43-21-8-10-23-45(43)55)39-51-53(2)47-25-12-14-27-49(47)59-51/h7-14,20-29,32-33,38-39H,15-19,30-31,34-37H2,1-6H3/q+4
• InChIKey: WVGVRHIEUOYKNM-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 14.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.23
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium?

The IUPAC name of 3-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium (CID 6440332) is 3-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium.

What is the SMILES notation for 3-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium?

The canonical SMILES for 3-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium is CN1/C(=C\c2cc[n+](CCCC[N+](C)(C)CCC[N+](C)(C)CCCC[n+]3ccc(/C=C4/Sc5ccccc5N4C)c4ccccc43)c3ccccc23)Sc2ccccc21.

What is the InChIKey of 3-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium?

The InChIKey is WVGVRHIEUOYKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62N6S2/c1-52-46-24-11-13-26-48(46)58-50(52)38-40-28-32-54(44-22-9-7-20-42(40)44)30-15-17-34-56(3,4)36-19-37-57(5,6)35-18-16-31-55-33-29-41(43-21-8-10-23-45(43)55)39-51-53(2)47-25-12-14-27-49(47)59-51/h7-14,20-29,32-33,38-39H,15-19,30-31,34-37H2,1-6H3/q+4.

What are the key properties of 3-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium?

3-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium has a molecular weight of 823.23 g/mol, XLogP of 10.45, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium is sourced from PubChem (CID 6440332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).