1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(2-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate

C31H31BrFN4O5+ — CID 67868368

About 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(2-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate

1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(2-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate (PubChem CID 67868368) has the molecular formula C31H31BrFN4O5+ and a molecular weight of 638.51 g/mol. Its IUPAC name is 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(2-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate.

Molecular Properties

• Compound Name: 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(2-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate
• PubChem CID: 67868368
• Molecular Formula: C31H31BrFN4O5+
• Molecular Weight: 638.51 g/mol
• Exact Mass: 637.15
• IUPAC Name: 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(2-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate
• SMILES: CCC[n+]1cc(Br)cc(C(=O)NCC(OC(=O)NC(C)OC(=O)Nc2cccc3ccccc23)c2ccccc2F)c1
• InChI: InChI=1S/C31H30BrFN4O5/c1-3-15-37-18-22(16-23(32)19-37)29(38)34-17-28(25-12-6-7-13-26(25)33)42-30(39)35-20(2)41-31(40)36-27-14-8-10-21-9-4-5-11-24(21)27/h4-14,16,18-20,28H,3,15,17H2,1-2H3,(H2-,34,35,36,38,39,40)/p+1
• InChIKey: IGUDTNDGFYXXEV-UHFFFAOYSA-O
• XLogP: 6.23
• TPSA: 109.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.51
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(2-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate?

The IUPAC name of 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(2-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate (CID 67868368) is 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(2-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate.

What is the SMILES notation for 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(2-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate?

The canonical SMILES for 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(2-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate is CCC[n+]1cc(Br)cc(C(=O)NCC(OC(=O)NC(C)OC(=O)Nc2cccc3ccccc23)c2ccccc2F)c1.

What is the InChIKey of 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(2-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate?

The InChIKey is IGUDTNDGFYXXEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H30BrFN4O5/c1-3-15-37-18-22(16-23(32)19-37)29(38)34-17-28(25-12-6-7-13-26(25)33)42-30(39)35-20(2)41-31(40)36-27-14-8-10-21-9-4-5-11-24(21)27/h4-14,16,18-20,28H,3,15,17H2,1-2H3,(H2-,34,35,36,38,39,40)/p+1.

What are the key properties of 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(2-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate?

1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(2-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate has a molecular weight of 638.51 g/mol, XLogP of 6.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(2-fluorophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 67868368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).