methane;2-[7-[4-[4-(3-methyl-2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]peroxyacetaldehyde;propane

C33H49N3O4S — CID 144550041

About methane;2-[7-[4-[4-(3-methyl-2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]peroxyacetaldehyde;propane

methane;2-[7-[4-[4-(3-methyl-2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]peroxyacetaldehyde;propane (PubChem CID 144550041) has the molecular formula C33H49N3O4S and a molecular weight of 583.84 g/mol. Its IUPAC name is methane;2-[7-[4-[4-(3-methyl-2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]peroxyacetaldehyde;propane.

Molecular Properties

• Compound Name: methane;2-[7-[4-[4-(3-methyl-2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]peroxyacetaldehyde;propane
• PubChem CID: 144550041
• Molecular Formula: C33H49N3O4S
• Molecular Weight: 583.84 g/mol
• Exact Mass: 583.34
• IUPAC Name: methane;2-[7-[4-[4-(3-methyl-2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]peroxyacetaldehyde;propane
• SMILES: C.C.CC1CSc2cccc(N3CCN(CCCCOc4ccc5ccc(OOCC=O)nc5c4)CC3)c21.CCC
• InChI: InChI=1S/C28H33N3O4S.C3H8.2CH4/c1-21-20-36-26-6-4-5-25(28(21)26)31-14-12-30(13-15-31)11-2-3-17-33-23-9-7-22-8-10-27(29-24(22)19-23)35-34-18-16-32;1-3-2;;/h4-10,16,19,21H,2-3,11-15,17-18,20H2,1H3;3H2,1-2H3;2*1H4
• InChIKey: VJHXTSQSMOQTEO-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 64.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.84
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;2-[7-[4-[4-(3-methyl-2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]peroxyacetaldehyde;propane?

The IUPAC name of methane;2-[7-[4-[4-(3-methyl-2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]peroxyacetaldehyde;propane (CID 144550041) is methane;2-[7-[4-[4-(3-methyl-2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]peroxyacetaldehyde;propane.

What is the SMILES notation for methane;2-[7-[4-[4-(3-methyl-2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]peroxyacetaldehyde;propane?

The canonical SMILES for methane;2-[7-[4-[4-(3-methyl-2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]peroxyacetaldehyde;propane is C.C.CC1CSc2cccc(N3CCN(CCCCOc4ccc5ccc(OOCC=O)nc5c4)CC3)c21.CCC.

What is the InChIKey of methane;2-[7-[4-[4-(3-methyl-2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]peroxyacetaldehyde;propane?

The InChIKey is VJHXTSQSMOQTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S.C3H8.2CH4/c1-21-20-36-26-6-4-5-25(28(21)26)31-14-12-30(13-15-31)11-2-3-17-33-23-9-7-22-8-10-27(29-24(22)19-23)35-34-18-16-32;1-3-2;;/h4-10,16,19,21H,2-3,11-15,17-18,20H2,1H3;3H2,1-2H3;2*1H4.

What are the key properties of methane;2-[7-[4-[4-(3-methyl-2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]peroxyacetaldehyde;propane?

methane;2-[7-[4-[4-(3-methyl-2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]peroxyacetaldehyde;propane has a molecular weight of 583.84 g/mol, XLogP of 7.62, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methane;2-[7-[4-[4-(3-methyl-2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]peroxyacetaldehyde;propane is sourced from PubChem (CID 144550041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).