1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinolin-1-ium-1-yl]ethanone

C26H28N3O2S+ — CID 155803096

IUPAC1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinolin-1-ium-1-yl]ethanone
SMILESCC(=O)[n+]1cccc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ccc21
InChIInChI=1S/C26H28N3O2S/c1-20(30)29-12-3-5-21-19-22(8-9-24(21)29)31-17-4-11-27-13-15-28(16-14-27)25-6-2-7-26-23(25)10-18-32-26/h2-3,5-10,12,18-19H,4,11,13-17H2,1H3/q+1
InChIKeyGZMZQSGPGCPDAV-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.59
Rot. Bonds6

About 1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinolin-1-ium-1-yl]ethanone

1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinolin-1-ium-1-yl]ethanone (PubChem CID 155803096) has the molecular formula C26H28N3O2S+ and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinolin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinolin-1-ium-1-yl]ethanone
PubChem CID155803096
Molecular FormulaC26H28N3O2S+
Molecular Weight446.60 g/mol
Exact Mass446.19
IUPAC Name1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinolin-1-ium-1-yl]ethanone
SMILESCC(=O)[n+]1cccc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ccc21
InChIInChI=1S/C26H28N3O2S/c1-20(30)29-12-3-5-21-19-22(8-9-24(21)29)31-17-4-11-27-13-15-28(16-14-27)25-6-2-7-26-23(25)10-18-32-26/h2-3,5-10,12,18-19H,4,11,13-17H2,1H3/q+1
InChIKeyGZMZQSGPGCPDAV-UHFFFAOYSA-N
XLogP4.59
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinolin-1-ium-1-yl]ethanone?
The IUPAC name of 1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinolin-1-ium-1-yl]ethanone (CID 155803096) is 1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinolin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinolin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinolin-1-ium-1-yl]ethanone is CC(=O)[n+]1cccc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ccc21.
What is the InChIKey of 1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinolin-1-ium-1-yl]ethanone?
The InChIKey is GZMZQSGPGCPDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N3O2S/c1-20(30)29-12-3-5-21-19-22(8-9-24(21)29)31-17-4-11-27-13-15-28(16-14-27)25-6-2-7-26-23(25)10-18-32-26/h2-3,5-10,12,18-19H,4,11,13-17H2,1H3/q+1.
What are the key properties of 1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinolin-1-ium-1-yl]ethanone?
1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinolin-1-ium-1-yl]ethanone has a molecular weight of 446.60 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinolin-1-ium-1-yl]ethanone is sourced from PubChem (CID 155803096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).