methyl 1-[7-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-1-(3,5-dimethoxyphenyl)-4-oxoquinolin-7-yl]oxyheptyl]pyridin-1-ium-3-carboxylate bromide

C40H42BrF2N3O7 — CID 139964052

About methyl 1-[7-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-1-(3,5-dimethoxyphenyl)-4-oxoquinolin-7-yl]oxyheptyl]pyridin-1-ium-3-carboxylate bromide

methyl 1-[7-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-1-(3,5-dimethoxyphenyl)-4-oxoquinolin-7-yl]oxyheptyl]pyridin-1-ium-3-carboxylate bromide (PubChem CID 139964052) has the molecular formula C40H42BrF2N3O7 and a molecular weight of 794.69 g/mol. Its IUPAC name is methyl 1-[7-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-1-(3,5-dimethoxyphenyl)-4-oxoquinolin-7-yl]oxyheptyl]pyridin-1-ium-3-carboxylate bromide.

Molecular Properties

• Compound Name: methyl 1-[7-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-1-(3,5-dimethoxyphenyl)-4-oxoquinolin-7-yl]oxyheptyl]pyridin-1-ium-3-carboxylate bromide
• PubChem CID: 139964052
• Molecular Formula: C40H42BrF2N3O7
• Molecular Weight: 794.69 g/mol
• Exact Mass: 793.22
• IUPAC Name: methyl 1-[7-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-1-(3,5-dimethoxyphenyl)-4-oxoquinolin-7-yl]oxyheptyl]pyridin-1-ium-3-carboxylate bromide
• SMILES: CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCCCC[n+]3cccc(C(=O)OC)c3)ccc2c1=O)c1cc(F)cc(F)c1.[Br-]
• InChI: InChI=1S/C40H42F2N3O7.BrH/c1-5-44(30-19-28(41)18-29(42)20-30)39(47)36-26-45(31-21-33(49-2)23-34(22-31)50-3)37-24-32(13-14-35(37)38(36)46)52-17-10-8-6-7-9-15-43-16-11-12-27(25-43)40(48)51-4;/h11-14,16,18-26H,5-10,15,17H2,1-4H3;1H/q+1;/p-1
• InChIKey: VYADMGFAGPXBJQ-UHFFFAOYSA-M
• XLogP: 4.06
• TPSA: 100.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	794.69
LogP ≤ 5	4.06
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[7-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-1-(3,5-dimethoxyphenyl)-4-oxoquinolin-7-yl]oxyheptyl]pyridin-1-ium-3-carboxylate bromide?

The IUPAC name of methyl 1-[7-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-1-(3,5-dimethoxyphenyl)-4-oxoquinolin-7-yl]oxyheptyl]pyridin-1-ium-3-carboxylate bromide (CID 139964052) is methyl 1-[7-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-1-(3,5-dimethoxyphenyl)-4-oxoquinolin-7-yl]oxyheptyl]pyridin-1-ium-3-carboxylate bromide.

What is the SMILES notation for methyl 1-[7-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-1-(3,5-dimethoxyphenyl)-4-oxoquinolin-7-yl]oxyheptyl]pyridin-1-ium-3-carboxylate bromide?

The canonical SMILES for methyl 1-[7-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-1-(3,5-dimethoxyphenyl)-4-oxoquinolin-7-yl]oxyheptyl]pyridin-1-ium-3-carboxylate bromide is CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCCCC[n+]3cccc(C(=O)OC)c3)ccc2c1=O)c1cc(F)cc(F)c1.[Br-].

What is the InChIKey of methyl 1-[7-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-1-(3,5-dimethoxyphenyl)-4-oxoquinolin-7-yl]oxyheptyl]pyridin-1-ium-3-carboxylate bromide?

The InChIKey is VYADMGFAGPXBJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H42F2N3O7.BrH/c1-5-44(30-19-28(41)18-29(42)20-30)39(47)36-26-45(31-21-33(49-2)23-34(22-31)50-3)37-24-32(13-14-35(37)38(36)46)52-17-10-8-6-7-9-15-43-16-11-12-27(25-43)40(48)51-4;/h11-14,16,18-26H,5-10,15,17H2,1-4H3;1H/q+1;/p-1.

What are the key properties of methyl 1-[7-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-1-(3,5-dimethoxyphenyl)-4-oxoquinolin-7-yl]oxyheptyl]pyridin-1-ium-3-carboxylate bromide?

methyl 1-[7-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-1-(3,5-dimethoxyphenyl)-4-oxoquinolin-7-yl]oxyheptyl]pyridin-1-ium-3-carboxylate bromide has a molecular weight of 794.69 g/mol, XLogP of 4.06, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[7-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-1-(3,5-dimethoxyphenyl)-4-oxoquinolin-7-yl]oxyheptyl]pyridin-1-ium-3-carboxylate bromide is sourced from PubChem (CID 139964052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).