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

C41H46N5O6+ — CID 66760784

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

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]-2-phenylphenyl]carbamate (PubChem CID 66760784) has the molecular formula C41H46N5O6+ and a molecular weight of 704.85 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]-2-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]-2-phenylphenyl]carbamate
• PubChem CID: 66760784
• Molecular Formula: C41H46N5O6+
• Molecular Weight: 704.85 g/mol
• Exact Mass: 704.34
• IUPAC Name: (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]-2-phenylphenyl]carbamate
• SMILES: C[N+]1(C)CCC(OC(=O)Nc2cc(CCNC(=O)c3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2-c2ccccc2)CC1
• InChI: InChI=1S/C41H45N5O6/c1-46(2)22-19-31(20-23-46)52-41(51)44-35-24-27(10-13-32(35)29-6-4-3-5-7-29)18-21-43-40(50)30-11-8-28(9-12-30)25-42-26-37(48)33-14-16-36(47)39-34(33)15-17-38(49)45-39/h3-17,24,31,37,42,48H,18-23,25-26H2,1-2H3,(H3-,43,44,45,47,49,50,51)/p+1/t37-/m0/s1
• InChIKey: SJBLQPZYIHTQBO-QNGWXLTQSA-O
• XLogP: 5.48
• TPSA: 152.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.85
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]-2-phenylphenyl]carbamate?

The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]-2-phenylphenyl]carbamate (CID 66760784) is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]-2-phenylphenyl]carbamate.

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

The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]-2-phenylphenyl]carbamate is C[N+]1(C)CCC(OC(=O)Nc2cc(CCNC(=O)c3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2-c2ccccc2)CC1.

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

The InChIKey is SJBLQPZYIHTQBO-QNGWXLTQSA-O. The full InChI is InChI=1S/C41H45N5O6/c1-46(2)22-19-31(20-23-46)52-41(51)44-35-24-27(10-13-32(35)29-6-4-3-5-7-29)18-21-43-40(50)30-11-8-28(9-12-30)25-42-26-37(48)33-14-16-36(47)39-34(33)15-17-38(49)45-39/h3-17,24,31,37,42,48H,18-23,25-26H2,1-2H3,(H3-,43,44,45,47,49,50,51)/p+1/t37-/m0/s1.

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

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]-2-phenylphenyl]carbamate has a molecular weight of 704.85 g/mol, XLogP of 5.48, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 66760784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).