2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-5-[5-[7-(trifluoromethyl)quinolin-1-ium-4-yl]sulfanylpentoxy]pyran-4-one trichloride

C26H33Cl3F3N3O3S — CID 159923763

About 2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-5-[5-[7-(trifluoromethyl)quinolin-1-ium-4-yl]sulfanylpentoxy]pyran-4-one trichloride

2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-5-[5-[7-(trifluoromethyl)quinolin-1-ium-4-yl]sulfanylpentoxy]pyran-4-one trichloride (PubChem CID 159923763) has the molecular formula C26H33Cl3F3N3O3S and a molecular weight of 630.99 g/mol. Its IUPAC name is 2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-5-[5-[7-(trifluoromethyl)quinolin-1-ium-4-yl]sulfanylpentoxy]pyran-4-one trichloride.

Molecular Properties

• Compound Name: 2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-5-[5-[7-(trifluoromethyl)quinolin-1-ium-4-yl]sulfanylpentoxy]pyran-4-one trichloride
• PubChem CID: 159923763
• Molecular Formula: C26H33Cl3F3N3O3S
• Molecular Weight: 630.99 g/mol
• Exact Mass: 629.13
• IUPAC Name: 2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-5-[5-[7-(trifluoromethyl)quinolin-1-ium-4-yl]sulfanylpentoxy]pyran-4-one trichloride
• SMILES: C[NH+]1CC[NH+](Cc2cc(=O)c(OCCCCCSc3cc[nH+]c4cc(C(F)(F)F)ccc34)co2)CC1.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C26H30F3N3O3S.3ClH/c1-31-9-11-32(12-10-31)17-20-16-23(33)24(18-35-20)34-13-3-2-4-14-36-25-7-8-30-22-15-19(26(27,28)29)5-6-21(22)25;;;/h5-8,15-16,18H,2-4,9-14,17H2,1H3;3*1H
• InChIKey: WURXQEIDRWRFCR-UHFFFAOYSA-N
• XLogP: -7.11
• TPSA: 62.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.99
LogP ≤ 5	-7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-5-[5-[7-(trifluoromethyl)quinolin-1-ium-4-yl]sulfanylpentoxy]pyran-4-one trichloride?

The IUPAC name of 2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-5-[5-[7-(trifluoromethyl)quinolin-1-ium-4-yl]sulfanylpentoxy]pyran-4-one trichloride (CID 159923763) is 2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-5-[5-[7-(trifluoromethyl)quinolin-1-ium-4-yl]sulfanylpentoxy]pyran-4-one trichloride.

What is the SMILES notation for 2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-5-[5-[7-(trifluoromethyl)quinolin-1-ium-4-yl]sulfanylpentoxy]pyran-4-one trichloride?

The canonical SMILES for 2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-5-[5-[7-(trifluoromethyl)quinolin-1-ium-4-yl]sulfanylpentoxy]pyran-4-one trichloride is C[NH+]1CC[NH+](Cc2cc(=O)c(OCCCCCSc3cc[nH+]c4cc(C(F)(F)F)ccc34)co2)CC1.[Cl-].[Cl-].[Cl-].

What is the InChIKey of 2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-5-[5-[7-(trifluoromethyl)quinolin-1-ium-4-yl]sulfanylpentoxy]pyran-4-one trichloride?

The InChIKey is WURXQEIDRWRFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O3S.3ClH/c1-31-9-11-32(12-10-31)17-20-16-23(33)24(18-35-20)34-13-3-2-4-14-36-25-7-8-30-22-15-19(26(27,28)29)5-6-21(22)25;;;/h5-8,15-16,18H,2-4,9-14,17H2,1H3;3*1H.

What are the key properties of 2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-5-[5-[7-(trifluoromethyl)quinolin-1-ium-4-yl]sulfanylpentoxy]pyran-4-one trichloride?

2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-5-[5-[7-(trifluoromethyl)quinolin-1-ium-4-yl]sulfanylpentoxy]pyran-4-one trichloride has a molecular weight of 630.99 g/mol, XLogP of -7.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-5-[5-[7-(trifluoromethyl)quinolin-1-ium-4-yl]sulfanylpentoxy]pyran-4-one trichloride is sourced from PubChem (CID 159923763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).