[(4S)-4-amino-5-[4-[4-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-5-oxopentyl]-trimethylazanium chloride

C35H47Cl3N6O6S — CID 68685236

About [(4S)-4-amino-5-[4-[4-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-5-oxopentyl]-trimethylazanium chloride

[(4S)-4-amino-5-[4-[4-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-5-oxopentyl]-trimethylazanium chloride (PubChem CID 68685236) has the molecular formula C35H47Cl3N6O6S and a molecular weight of 786.22 g/mol. Its IUPAC name is [(4S)-4-amino-5-[4-[4-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-5-oxopentyl]-trimethylazanium chloride.

Molecular Properties

• Compound Name: [(4S)-4-amino-5-[4-[4-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-5-oxopentyl]-trimethylazanium chloride
• PubChem CID: 68685236
• Molecular Formula: C35H47Cl3N6O6S
• Molecular Weight: 786.22 g/mol
• Exact Mass: 784.23
• IUPAC Name: [(4S)-4-amino-5-[4-[4-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-5-oxopentyl]-trimethylazanium chloride
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.[Cl-]
• InChI: InChI=1S/C35H47Cl2N6O6S.ClH/c1-24-10-11-25-7-5-9-29(32(25)39-24)49-23-26-27(36)12-13-30(31(26)37)50(46,47)40-35(14-21-48-22-15-35)34(45)42-18-16-41(17-19-42)33(44)28(38)8-6-20-43(2,3)4;/h5,7,9-13,28,40H,6,8,14-23,38H2,1-4H3;1H/q+1;/p-1/t28-;/m0./s1
• InChIKey: ZGVIIXAAZKMIEU-JCOPYZAKSA-M
• XLogP: 0.75
• TPSA: 144.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.22
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
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 [(4S)-4-amino-5-[4-[4-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-5-oxopentyl]-trimethylazanium chloride?

The IUPAC name of [(4S)-4-amino-5-[4-[4-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-5-oxopentyl]-trimethylazanium chloride (CID 68685236) is [(4S)-4-amino-5-[4-[4-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-5-oxopentyl]-trimethylazanium chloride.

What is the SMILES notation for [(4S)-4-amino-5-[4-[4-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-5-oxopentyl]-trimethylazanium chloride?

The canonical SMILES for [(4S)-4-amino-5-[4-[4-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-5-oxopentyl]-trimethylazanium chloride is Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.[Cl-].

What is the InChIKey of [(4S)-4-amino-5-[4-[4-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-5-oxopentyl]-trimethylazanium chloride?

The InChIKey is ZGVIIXAAZKMIEU-JCOPYZAKSA-M. The full InChI is InChI=1S/C35H47Cl2N6O6S.ClH/c1-24-10-11-25-7-5-9-29(32(25)39-24)49-23-26-27(36)12-13-30(31(26)37)50(46,47)40-35(14-21-48-22-15-35)34(45)42-18-16-41(17-19-42)33(44)28(38)8-6-20-43(2,3)4;/h5,7,9-13,28,40H,6,8,14-23,38H2,1-4H3;1H/q+1;/p-1/t28-;/m0./s1.

What are the key properties of [(4S)-4-amino-5-[4-[4-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-5-oxopentyl]-trimethylazanium chloride?

[(4S)-4-amino-5-[4-[4-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-5-oxopentyl]-trimethylazanium chloride has a molecular weight of 786.22 g/mol, XLogP of 0.75, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-amino-5-[4-[4-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-5-oxopentyl]-trimethylazanium chloride is sourced from PubChem (CID 68685236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).