1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide

C31H31BrI2N4O5 — CID 67869553

About 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide

1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide (PubChem CID 67869553) has the molecular formula C31H31BrI2N4O5 and a molecular weight of 873.32 g/mol. Its IUPAC name is 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide.

Molecular Properties

• Compound Name: 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide
• PubChem CID: 67869553
• Molecular Formula: C31H31BrI2N4O5
• Molecular Weight: 873.32 g/mol
• Exact Mass: 871.96
• IUPAC Name: 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide
• SMILES: CCC[n+]1cc(Br)cc(C(=O)NCC(OC(=O)NC(C)OC(=O)Nc2cccc3ccccc23)c2ccc(I)cc2)c1.[I-]
• InChI: InChI=1S/C31H30BrIN4O5.HI/c1-3-15-37-18-23(16-24(32)19-37)29(38)34-17-28(22-11-13-25(33)14-12-22)42-30(39)35-20(2)41-31(40)36-27-10-6-8-21-7-4-5-9-26(21)27;/h4-14,16,18-20,28H,3,15,17H2,1-2H3,(H2-,34,35,36,38,39,40);1H
• InChIKey: WFQWUSSXDHEFHT-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 109.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	873.32
LogP ≤ 5	3.70
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': 'iodine', '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-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide?

The IUPAC name of 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide (CID 67869553) is 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide.

What is the SMILES notation for 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide?

The canonical SMILES for 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide is CCC[n+]1cc(Br)cc(C(=O)NCC(OC(=O)NC(C)OC(=O)Nc2cccc3ccccc23)c2ccc(I)cc2)c1.[I-].

What is the InChIKey of 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide?

The InChIKey is WFQWUSSXDHEFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrIN4O5.HI/c1-3-15-37-18-23(16-24(32)19-37)29(38)34-17-28(22-11-13-25(33)14-12-22)42-30(39)35-20(2)41-31(40)36-27-10-6-8-21-7-4-5-9-26(21)27;/h4-14,16,18-20,28H,3,15,17H2,1-2H3,(H2-,34,35,36,38,39,40);1H.

What are the key properties of 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide?

1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide has a molecular weight of 873.32 g/mol, XLogP of 3.70, 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-(4-iodophenyl)ethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide is sourced from PubChem (CID 67869553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).