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

C35H34BrIN4O5 — CID 67868628

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

1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-naphthalen-2-ylethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide (PubChem CID 67868628) has the molecular formula C35H34BrIN4O5 and a molecular weight of 797.49 g/mol. Its IUPAC name is 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-naphthalen-2-ylethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide.

Molecular Properties

• Compound Name: 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-naphthalen-2-ylethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide
• PubChem CID: 67868628
• Molecular Formula: C35H34BrIN4O5
• Molecular Weight: 797.49 g/mol
• Exact Mass: 796.08
• IUPAC Name: 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-naphthalen-2-ylethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide
• SMILES: CCC[n+]1cc(Br)cc(C(=O)NCC(OC(=O)NC(C)OC(=O)Nc2cccc3ccccc23)c2ccc3ccccc3c2)c1.[I-]
• InChI: InChI=1S/C35H33BrN4O5.HI/c1-3-17-40-21-28(19-29(36)22-40)33(41)37-20-32(27-16-15-24-9-4-5-11-26(24)18-27)45-34(42)38-23(2)44-35(43)39-31-14-8-12-25-10-6-7-13-30(25)31;/h4-16,18-19,21-23,32H,3,17,20H2,1-2H3,(H2-,37,38,39,41,42,43);1H
• InChIKey: CMOQJZNBWFSYCK-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 109.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	797.49
LogP ≤ 5	4.25
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-naphthalen-2-ylethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide?

The IUPAC name of 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-naphthalen-2-ylethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide (CID 67868628) is 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-naphthalen-2-ylethoxy]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-naphthalen-2-ylethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide?

The canonical SMILES for 1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-naphthalen-2-ylethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide is CCC[n+]1cc(Br)cc(C(=O)NCC(OC(=O)NC(C)OC(=O)Nc2cccc3ccccc23)c2ccc3ccccc3c2)c1.[I-].

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

The InChIKey is CMOQJZNBWFSYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33BrN4O5.HI/c1-3-17-40-21-28(19-29(36)22-40)33(41)37-20-32(27-16-15-24-9-4-5-11-26(24)18-27)45-34(42)38-23(2)44-35(43)39-31-14-8-12-25-10-6-7-13-30(25)31;/h4-16,18-19,21-23,32H,3,17,20H2,1-2H3,(H2-,37,38,39,41,42,43);1H.

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

1-[[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]-1-naphthalen-2-ylethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide has a molecular weight of 797.49 g/mol, XLogP of 4.25, 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-naphthalen-2-ylethoxy]carbonylamino]ethyl N-naphthalen-1-ylcarbamate iodide is sourced from PubChem (CID 67868628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).