(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate

C44H48F3N5O8 — CID 66597159

About (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate (PubChem CID 66597159) has the molecular formula C44H48F3N5O8 and a molecular weight of 831.89 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate
• PubChem CID: 66597159
• Molecular Formula: C44H48F3N5O8
• Molecular Weight: 831.89 g/mol
• Exact Mass: 831.35
• IUPAC Name: (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate
• SMILES: Cc1cc(NC(=O)CCc2ccc(-c3ccccc3)c(NC(=O)OC3CC[N+](C)(C)CC3)c2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C42H47N5O6.C2HF3O2/c1-27-23-31(12-11-30(27)25-43-26-38(49)34-14-16-37(48)41-35(34)15-18-40(51)46-41)44-39(50)17-10-28-9-13-33(29-7-5-4-6-8-29)36(24-28)45-42(52)53-32-19-21-47(2,3)22-20-32;3-2(4,5)1(6)7/h4-9,11-16,18,23-24,32,38,43,49H,10,17,19-22,25-26H2,1-3H3,(H3-,44,45,46,48,50,51,52);(H,6,7)/t38-;/m0./s1
• InChIKey: JVRGWNPMTBRIDZ-KYYDUREMSA-N
• XLogP: 5.69
• TPSA: 192.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.89
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate?

The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate (CID 66597159) is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate.

What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate?

The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate is Cc1cc(NC(=O)CCc2ccc(-c3ccccc3)c(NC(=O)OC3CC[N+](C)(C)CC3)c2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.O=C([O-])C(F)(F)F.

What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate?

The InChIKey is JVRGWNPMTBRIDZ-KYYDUREMSA-N. The full InChI is InChI=1S/C42H47N5O6.C2HF3O2/c1-27-23-31(12-11-30(27)25-43-26-38(49)34-14-16-37(48)41-35(34)15-18-40(51)46-41)44-39(50)17-10-28-9-13-33(29-7-5-4-6-8-29)36(24-28)45-42(52)53-32-19-21-47(2,3)22-20-32;3-2(4,5)1(6)7/h4-9,11-16,18,23-24,32,38,43,49H,10,17,19-22,25-26H2,1-3H3,(H3-,44,45,46,48,50,51,52);(H,6,7)/t38-;/m0./s1.

What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate?

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate has a molecular weight of 831.89 g/mol, XLogP of 5.69, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate is sourced from PubChem (CID 66597159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).