(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate

C43H50N5O7+ — CID 66762022

About (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate (PubChem CID 66762022) has the molecular formula C43H50N5O7+ and a molecular weight of 748.90 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
• PubChem CID: 66762022
• Molecular Formula: C43H50N5O7+
• Molecular Weight: 748.90 g/mol
• Exact Mass: 748.37
• IUPAC Name: (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
• SMILES: COc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC3CC[N+](C)(C)CC3)c2)ccc1CNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C43H49N5O7/c1-48(2)22-20-32(21-23-48)55-43(53)46-36-24-28(12-15-33(36)29-9-5-4-6-10-29)8-7-11-40(51)45-31-14-13-30(39(25-31)54-3)26-44-27-38(50)34-16-18-37(49)42-35(34)17-19-41(52)47-42/h4-6,9-10,12-19,24-25,32,38,44,50H,7-8,11,20-23,26-27H2,1-3H3,(H3-,45,46,47,49,51,52,53)/p+1/t38-/m1/s1
• InChIKey: HIFGEFZTAGNQDL-KXQOOQHDSA-O
• XLogP: 6.48
• TPSA: 162.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.90
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate?

The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate (CID 66762022) is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate.

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

The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate is COc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC3CC[N+](C)(C)CC3)c2)ccc1CNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate?

The InChIKey is HIFGEFZTAGNQDL-KXQOOQHDSA-O. The full InChI is InChI=1S/C43H49N5O7/c1-48(2)22-20-32(21-23-48)55-43(53)46-36-24-28(12-15-33(36)29-9-5-4-6-10-29)8-7-11-40(51)45-31-14-13-30(39(25-31)54-3)26-44-27-38(50)34-16-18-37(49)42-35(34)17-19-41(52)47-42/h4-6,9-10,12-19,24-25,32,38,44,50H,7-8,11,20-23,26-27H2,1-3H3,(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-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate?

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate has a molecular weight of 748.90 g/mol, XLogP of 6.48, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 66762022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).