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

C42H47ClN5O6+ — CID 66760680

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

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate (PubChem CID 66760680) has the molecular formula C42H47ClN5O6+ and a molecular weight of 753.32 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
• PubChem CID: 66760680
• Molecular Formula: C42H47ClN5O6+
• Molecular Weight: 753.32 g/mol
• Exact Mass: 752.32
• IUPAC Name: (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
• SMILES: C[N+]1(C)CCC(OC(=O)Nc2cc(CCCC(=O)Nc3ccc(CNC[C@@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3Cl)ccc2-c2ccccc2)CC1
• InChI: InChI=1S/C42H46ClN5O6/c1-48(2)21-19-30(20-22-48)54-42(53)46-36-24-27(11-13-31(36)29-8-4-3-5-9-29)7-6-10-39(51)45-35-16-12-28(23-34(35)43)25-44-26-38(50)32-14-17-37(49)41-33(32)15-18-40(52)47-41/h3-5,8-9,11-18,23-24,30,38,44,50H,6-7,10,19-22,25-26H2,1-2H3,(H3-,45,46,47,49,51,52,53)/p+1/t38-/m1/s1
• InChIKey: JLGRONDTJUXZSL-KXQOOQHDSA-O
• XLogP: 7.13
• TPSA: 152.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.32
LogP ≤ 5	7.13
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-[4-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate?

The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate (CID 66760680) is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate.

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

The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate is C[N+]1(C)CCC(OC(=O)Nc2cc(CCCC(=O)Nc3ccc(CNC[C@@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3Cl)ccc2-c2ccccc2)CC1.

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

The InChIKey is JLGRONDTJUXZSL-KXQOOQHDSA-O. The full InChI is InChI=1S/C42H46ClN5O6/c1-48(2)21-19-30(20-22-48)54-42(53)46-36-24-27(11-13-31(36)29-8-4-3-5-9-29)7-6-10-39(51)45-35-16-12-28(23-34(35)43)25-44-26-38(50)32-14-17-37(49)41-33(32)15-18-40(52)47-41/h3-5,8-9,11-18,23-24,30,38,44,50H,6-7,10,19-22,25-26H2,1-2H3,(H3-,45,46,47,49,51,52,53)/p+1/t38-/m1/s1.

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

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate has a molecular weight of 753.32 g/mol, XLogP of 7.13, 13 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-[4-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 66760680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).