3-ethylheptan-3-yl 2-[4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]acetate iodide

C36H48IN3O4S — CID 121348559

IUPAC3-ethylheptan-3-yl 2-[4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]acetate iodide
SMILESCCCCC(CC)(CC)OC(=O)C[N+]1(CCCCOc2ccc3ccc(=O)[nH]c3c2)CCN(c2cccc3sccc23)CC1.[I-]
InChIInChI=1S/C36H47N3O4S.HI/c1-4-7-18-36(5-2,6-3)43-35(41)27-39(22-19-38(20-23-39)32-11-10-12-33-30(32)17-25-44-33)21-8-9-24-42-29-15-13-28-14-16-34(40)37-31(28)26-29;/h10-17,25-26H,4-9,18-24,27H2,1-3H3;1H
InChIKeyUSNCKMUYDUKPJX-UHFFFAOYSA-N
MW745.77 g/mol
LogP4.53
Rot. Bonds15

About 3-ethylheptan-3-yl 2-[4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]acetate iodide

3-ethylheptan-3-yl 2-[4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]acetate iodide (PubChem CID 121348559) has the molecular formula C36H48IN3O4S and a molecular weight of 745.77 g/mol. Its IUPAC name is 3-ethylheptan-3-yl 2-[4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]acetate iodide.

Molecular Properties

Compound Name3-ethylheptan-3-yl 2-[4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]acetate iodide
PubChem CID121348559
Molecular FormulaC36H48IN3O4S
Molecular Weight745.77 g/mol
Exact Mass745.24
IUPAC Name3-ethylheptan-3-yl 2-[4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]acetate iodide
SMILESCCCCC(CC)(CC)OC(=O)C[N+]1(CCCCOc2ccc3ccc(=O)[nH]c3c2)CCN(c2cccc3sccc23)CC1.[I-]
InChIInChI=1S/C36H47N3O4S.HI/c1-4-7-18-36(5-2,6-3)43-35(41)27-39(22-19-38(20-23-39)32-11-10-12-33-30(32)17-25-44-33)21-8-9-24-42-29-15-13-28-14-16-34(40)37-31(28)26-29;/h10-17,25-26H,4-9,18-24,27H2,1-3H3;1H
InChIKeyUSNCKMUYDUKPJX-UHFFFAOYSA-N
XLogP4.53
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.77
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-ethylheptan-3-yl 2-[4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]acetate iodide with MolForge

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Launch Full Analysis

Related Compounds

[4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]methyl octanoate
CID 89435661
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid
CID 66885812
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one
CID 102602660
7-[4-[4-[2-(1-benzothiophen-4-yl)-1-benzothiophen-4-yl]piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 169434962
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;cyclohexylmethylcarbamic acid
CID 71295456
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid
CID 161471650
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[1,1,2,2,3,3,4,4-octadeuterio-4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one
CID 171381227
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one
CID 24968721
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1-hydroxybutoxy]-1H-quinolin-2-one
CID 134391639
1-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine;7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one;7-(4-chlorobutoxy)-1H-quinolin-2-one;methane
CID 160792277
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl heptanoate
CID 89435629
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate
CID 89435627

Frequently Asked Questions

What is the IUPAC name of 3-ethylheptan-3-yl 2-[4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]acetate iodide?
The IUPAC name of 3-ethylheptan-3-yl 2-[4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]acetate iodide (CID 121348559) is 3-ethylheptan-3-yl 2-[4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]acetate iodide.
What is the SMILES notation for 3-ethylheptan-3-yl 2-[4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]acetate iodide?
The canonical SMILES for 3-ethylheptan-3-yl 2-[4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]acetate iodide is CCCCC(CC)(CC)OC(=O)C[N+]1(CCCCOc2ccc3ccc(=O)[nH]c3c2)CCN(c2cccc3sccc23)CC1.[I-].
What is the InChIKey of 3-ethylheptan-3-yl 2-[4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]acetate iodide?
The InChIKey is USNCKMUYDUKPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O4S.HI/c1-4-7-18-36(5-2,6-3)43-35(41)27-39(22-19-38(20-23-39)32-11-10-12-33-30(32)17-25-44-33)21-8-9-24-42-29-15-13-28-14-16-34(40)37-31(28)26-29;/h10-17,25-26H,4-9,18-24,27H2,1-3H3;1H.
What are the key properties of 3-ethylheptan-3-yl 2-[4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]acetate iodide?
3-ethylheptan-3-yl 2-[4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]acetate iodide has a molecular weight of 745.77 g/mol, XLogP of 4.53, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylheptan-3-yl 2-[4-(1-benzothiophen-4-yl)-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-ium-1-yl]acetate iodide is sourced from PubChem (CID 121348559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).