6-bromo-2-[(E)-[1-(3-iodopropyl)quinolin-4-ylidene]methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-ethyl-dimethylazanium;pentaiodide

C44H47Br2I6N7S2-2 — CID 159000637

About 6-bromo-2-[(E)-[1-(3-iodopropyl)quinolin-4-ylidene]methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-ethyl-dimethylazanium;pentaiodide

6-bromo-2-[(E)-[1-(3-iodopropyl)quinolin-4-ylidene]methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-ethyl-dimethylazanium;pentaiodide (PubChem CID 159000637) has the molecular formula C44H47Br2I6N7S2-2 and a molecular weight of 1659.27 g/mol. Its IUPAC name is 6-bromo-2-[(E)-[1-(3-iodopropyl)quinolin-4-ylidene]methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-ethyl-dimethylazanium;pentaiodide.

Molecular Properties

• Compound Name: 6-bromo-2-[(E)-[1-(3-iodopropyl)quinolin-4-ylidene]methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-ethyl-dimethylazanium;pentaiodide
• PubChem CID: 159000637
• Molecular Formula: C44H47Br2I6N7S2-2
• Molecular Weight: 1659.27 g/mol
• Exact Mass: 1656.60
• IUPAC Name: 6-bromo-2-[(E)-[1-(3-iodopropyl)quinolin-4-ylidene]methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-ethyl-dimethylazanium;pentaiodide
• SMILES: CC[N+](C)(C)CCCN1C=C/C(=C\c2nc3c(cc(Br)c[n+]3C)s2)c2ccccc21.C[n+]1cc(Br)cc2sc(/C=C3\C=CN(CCCI)c4ccccc43)nc21.[I-].[I-].[I-].[I-].[I-]
• InChI: InChI=1S/C24H29BrN4S.C20H18BrIN3S.5HI/c1-5-29(3,4)14-8-12-28-13-11-18(20-9-6-7-10-21(20)28)15-23-26-24-22(30-23)16-19(25)17-27(24)2;1-24-13-15(21)12-18-20(24)23-19(26-18)11-14-7-10-25(9-4-8-22)17-6-3-2-5-16(14)17;;;;;/h6-7,9-11,13,15-17H,5,8,12,14H2,1-4H3;2-3,5-7,10-13H,4,8-9H2,1H3;5*1H/q+2;+1;;;;;/p-5
• InChIKey: UDHWAQHSKUTEEQ-UHFFFAOYSA-I
• XLogP: -4.15
• TPSA: 40.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1659.27
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 6-bromo-2-[(E)-[1-(3-iodopropyl)quinolin-4-ylidene]methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-ethyl-dimethylazanium;pentaiodide?

The IUPAC name of 6-bromo-2-[(E)-[1-(3-iodopropyl)quinolin-4-ylidene]methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-ethyl-dimethylazanium;pentaiodide (CID 159000637) is 6-bromo-2-[(E)-[1-(3-iodopropyl)quinolin-4-ylidene]methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-ethyl-dimethylazanium;pentaiodide.

What is the SMILES notation for 6-bromo-2-[(E)-[1-(3-iodopropyl)quinolin-4-ylidene]methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-ethyl-dimethylazanium;pentaiodide?

The canonical SMILES for 6-bromo-2-[(E)-[1-(3-iodopropyl)quinolin-4-ylidene]methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-ethyl-dimethylazanium;pentaiodide is CC[N+](C)(C)CCCN1C=C/C(=C\c2nc3c(cc(Br)c[n+]3C)s2)c2ccccc21.C[n+]1cc(Br)cc2sc(/C=C3\C=CN(CCCI)c4ccccc43)nc21.[I-].[I-].[I-].[I-].[I-].

What is the InChIKey of 6-bromo-2-[(E)-[1-(3-iodopropyl)quinolin-4-ylidene]methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-ethyl-dimethylazanium;pentaiodide?

The InChIKey is UDHWAQHSKUTEEQ-UHFFFAOYSA-I. The full InChI is InChI=1S/C24H29BrN4S.C20H18BrIN3S.5HI/c1-5-29(3,4)14-8-12-28-13-11-18(20-9-6-7-10-21(20)28)15-23-26-24-22(30-23)16-19(25)17-27(24)2;1-24-13-15(21)12-18-20(24)23-19(26-18)11-14-7-10-25(9-4-8-22)17-6-3-2-5-16(14)17;;;;;/h6-7,9-11,13,15-17H,5,8,12,14H2,1-4H3;2-3,5-7,10-13H,4,8-9H2,1H3;5*1H/q+2;+1;;;;;/p-5.

What are the key properties of 6-bromo-2-[(E)-[1-(3-iodopropyl)quinolin-4-ylidene]methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-ethyl-dimethylazanium;pentaiodide?

6-bromo-2-[(E)-[1-(3-iodopropyl)quinolin-4-ylidene]methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-ethyl-dimethylazanium;pentaiodide has a molecular weight of 1659.27 g/mol, XLogP of -4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(E)-[1-(3-iodopropyl)quinolin-4-ylidene]methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-ethyl-dimethylazanium;pentaiodide is sourced from PubChem (CID 159000637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).