dimethyl-[2-[2-[4-[[2-oxo-2-[(2R)-2,4,4-trimethylpyrrolidin-1-yl]ethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl]-propylazanium

C28H43N4O4+ — CID 170605827

About dimethyl-[2-[2-[4-[[2-oxo-2-[(2R)-2,4,4-trimethylpyrrolidin-1-yl]ethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl]-propylazanium

dimethyl-[2-[2-[4-[[2-oxo-2-[(2R)-2,4,4-trimethylpyrrolidin-1-yl]ethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl]-propylazanium (PubChem CID 170605827) has the molecular formula C28H43N4O4+ and a molecular weight of 499.68 g/mol. Its IUPAC name is dimethyl-[2-[2-[4-[[2-oxo-2-[(2R)-2,4,4-trimethylpyrrolidin-1-yl]ethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl]-propylazanium.

Molecular Properties

• Compound Name: dimethyl-[2-[2-[4-[[2-oxo-2-[(2R)-2,4,4-trimethylpyrrolidin-1-yl]ethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl]-propylazanium
• PubChem CID: 170605827
• Molecular Formula: C28H43N4O4+
• Molecular Weight: 499.68 g/mol
• Exact Mass: 499.33
• IUPAC Name: dimethyl-[2-[2-[4-[[2-oxo-2-[(2R)-2,4,4-trimethylpyrrolidin-1-yl]ethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl]-propylazanium
• SMILES: CCC[N+](C)(C)CCOCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(C)(C)C[C@H]3C)c2c1
• InChI: InChI=1S/C28H42N4O4/c1-7-12-32(5,6)13-14-35-15-16-36-22-8-9-25-24(17-22)23(10-11-29-25)27(34)30-19-26(33)31-20-28(3,4)18-21(31)2/h8-11,17,21H,7,12-16,18-20H2,1-6H3/p+1/t21-/m1/s1
• InChIKey: LTNZUEVBKCJRLL-OAQYLSRUSA-O
• XLogP: 3.49
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.68
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[2-[4-[[2-oxo-2-[(2R)-2,4,4-trimethylpyrrolidin-1-yl]ethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl]-propylazanium?

The IUPAC name of dimethyl-[2-[2-[4-[[2-oxo-2-[(2R)-2,4,4-trimethylpyrrolidin-1-yl]ethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl]-propylazanium (CID 170605827) is dimethyl-[2-[2-[4-[[2-oxo-2-[(2R)-2,4,4-trimethylpyrrolidin-1-yl]ethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl]-propylazanium.

What is the SMILES notation for dimethyl-[2-[2-[4-[[2-oxo-2-[(2R)-2,4,4-trimethylpyrrolidin-1-yl]ethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl]-propylazanium?

The canonical SMILES for dimethyl-[2-[2-[4-[[2-oxo-2-[(2R)-2,4,4-trimethylpyrrolidin-1-yl]ethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl]-propylazanium is CCC[N+](C)(C)CCOCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(C)(C)C[C@H]3C)c2c1.

What is the InChIKey of dimethyl-[2-[2-[4-[[2-oxo-2-[(2R)-2,4,4-trimethylpyrrolidin-1-yl]ethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl]-propylazanium?

The InChIKey is LTNZUEVBKCJRLL-OAQYLSRUSA-O. The full InChI is InChI=1S/C28H42N4O4/c1-7-12-32(5,6)13-14-35-15-16-36-22-8-9-25-24(17-22)23(10-11-29-25)27(34)30-19-26(33)31-20-28(3,4)18-21(31)2/h8-11,17,21H,7,12-16,18-20H2,1-6H3/p+1/t21-/m1/s1.

What are the key properties of dimethyl-[2-[2-[4-[[2-oxo-2-[(2R)-2,4,4-trimethylpyrrolidin-1-yl]ethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl]-propylazanium?

dimethyl-[2-[2-[4-[[2-oxo-2-[(2R)-2,4,4-trimethylpyrrolidin-1-yl]ethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl]-propylazanium has a molecular weight of 499.68 g/mol, XLogP of 3.49, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[2-[2-[4-[[2-oxo-2-[(2R)-2,4,4-trimethylpyrrolidin-1-yl]ethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl]-propylazanium is sourced from PubChem (CID 170605827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).