bis(2-azaniumylethyl)-[(4S)-4-azaniumyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-1-ium-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;pentahydrochloride

C30H49Cl5F3N6O2+5 — CID 158471274

About bis(2-azaniumylethyl)-[(4S)-4-azaniumyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-1-ium-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;pentahydrochloride

bis(2-azaniumylethyl)-[(4S)-4-azaniumyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-1-ium-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;pentahydrochloride (PubChem CID 158471274) has the molecular formula C30H49Cl5F3N6O2+5 and a molecular weight of 760.02 g/mol. Its IUPAC name is bis(2-azaniumylethyl)-[(4S)-4-azaniumyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-1-ium-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;pentahydrochloride.

Molecular Properties

• Compound Name: bis(2-azaniumylethyl)-[(4S)-4-azaniumyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-1-ium-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;pentahydrochloride
• PubChem CID: 158471274
• Molecular Formula: C30H49Cl5F3N6O2+5
• Molecular Weight: 760.02 g/mol
• Exact Mass: 757.23
• IUPAC Name: bis(2-azaniumylethyl)-[(4S)-4-azaniumyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-1-ium-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;pentahydrochloride
• SMILES: C[N+](CC[NH3+])(CC[NH3+])CCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1c[nH+]c2ccccc2c1.Cl.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C30H39F3N6O2.5ClH/c1-39(15-12-34,16-13-35)14-4-6-25(36)29(41)38-27(18-21-8-10-24(11-9-21)30(31,32)33)28(40)19-22-17-23-5-2-3-7-26(23)37-20-22;;;;;/h2-3,5,7-11,17,20,25,27H,4,6,12-16,18-19,34-36H2,1H3;5*1H/p+5/t25-,27-;;;;;/m0...../s1
• InChIKey: CJBVWYINDHETAQ-AFXGTNIGSA-S
• XLogP: 1.94
• TPSA: 143.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	760.02
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-azaniumylethyl)-[(4S)-4-azaniumyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-1-ium-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;pentahydrochloride?

The IUPAC name of bis(2-azaniumylethyl)-[(4S)-4-azaniumyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-1-ium-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;pentahydrochloride (CID 158471274) is bis(2-azaniumylethyl)-[(4S)-4-azaniumyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-1-ium-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;pentahydrochloride.

What is the SMILES notation for bis(2-azaniumylethyl)-[(4S)-4-azaniumyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-1-ium-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;pentahydrochloride?

The canonical SMILES for bis(2-azaniumylethyl)-[(4S)-4-azaniumyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-1-ium-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;pentahydrochloride is C[N+](CC[NH3+])(CC[NH3+])CCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1c[nH+]c2ccccc2c1.Cl.Cl.Cl.Cl.Cl.

What is the InChIKey of bis(2-azaniumylethyl)-[(4S)-4-azaniumyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-1-ium-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;pentahydrochloride?

The InChIKey is CJBVWYINDHETAQ-AFXGTNIGSA-S. The full InChI is InChI=1S/C30H39F3N6O2.5ClH/c1-39(15-12-34,16-13-35)14-4-6-25(36)29(41)38-27(18-21-8-10-24(11-9-21)30(31,32)33)28(40)19-22-17-23-5-2-3-7-26(23)37-20-22;;;;;/h2-3,5,7-11,17,20,25,27H,4,6,12-16,18-19,34-36H2,1H3;5*1H/p+5/t25-,27-;;;;;/m0...../s1.

What are the key properties of bis(2-azaniumylethyl)-[(4S)-4-azaniumyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-1-ium-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;pentahydrochloride?

bis(2-azaniumylethyl)-[(4S)-4-azaniumyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-1-ium-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;pentahydrochloride has a molecular weight of 760.02 g/mol, XLogP of 1.94, 15 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-azaniumylethyl)-[(4S)-4-azaniumyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-1-ium-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;pentahydrochloride is sourced from PubChem (CID 158471274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).