5-[4-(carboxymethyl)piperazin-1-yl]pentyl-ethylazanide;4-dibenzothiophen-5-ium-5-ylphenol;5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pentyl-ethylazanide;bis(ethyl-[5-[4-(2-oxooxolan-3-yl)piperazin-1-yl]pentyl]azanide);1-ethyl-3-(thiolan-1-ium-1-yl)indole;methyl(diphenyl)sulfanium;3-(thiolan-1-ium-1-yl)-1-benzothiophene

C115H169N13O9S5 — CID 161023891

About 5-[4-(carboxymethyl)piperazin-1-yl]pentyl-ethylazanide;4-dibenzothiophen-5-ium-5-ylphenol;5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pentyl-ethylazanide;bis(ethyl-[5-[4-(2-oxooxolan-3-yl)piperazin-1-yl]pentyl]azanide);1-ethyl-3-(thiolan-1-ium-1-yl)indole;methyl(diphenyl)sulfanium;3-(thiolan-1-ium-1-yl)-1-benzothiophene

5-[4-(carboxymethyl)piperazin-1-yl]pentyl-ethylazanide;4-dibenzothiophen-5-ium-5-ylphenol;5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pentyl-ethylazanide;bis(ethyl-[5-[4-(2-oxooxolan-3-yl)piperazin-1-yl]pentyl]azanide);1-ethyl-3-(thiolan-1-ium-1-yl)indole;methyl(diphenyl)sulfanium;3-(thiolan-1-ium-1-yl)-1-benzothiophene (PubChem CID 161023891) has the molecular formula C115H169N13O9S5 and a molecular weight of 2038.03 g/mol. Its IUPAC name is 5-[4-(carboxymethyl)piperazin-1-yl]pentyl-ethylazanide;4-dibenzothiophen-5-ium-5-ylphenol;5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pentyl-ethylazanide;bis(ethyl-[5-[4-(2-oxooxolan-3-yl)piperazin-1-yl]pentyl]azanide);1-ethyl-3-(thiolan-1-ium-1-yl)indole;methyl(diphenyl)sulfanium;3-(thiolan-1-ium-1-yl)-1-benzothiophene.

Molecular Properties

• Compound Name: 5-[4-(carboxymethyl)piperazin-1-yl]pentyl-ethylazanide;4-dibenzothiophen-5-ium-5-ylphenol;5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pentyl-ethylazanide;bis(ethyl-[5-[4-(2-oxooxolan-3-yl)piperazin-1-yl]pentyl]azanide);1-ethyl-3-(thiolan-1-ium-1-yl)indole;methyl(diphenyl)sulfanium;3-(thiolan-1-ium-1-yl)-1-benzothiophene
• PubChem CID: 161023891
• Molecular Formula: C115H169N13O9S5
• Molecular Weight: 2038.03 g/mol
• Exact Mass: 2036.18
• IUPAC Name: 5-[4-(carboxymethyl)piperazin-1-yl]pentyl-ethylazanide;4-dibenzothiophen-5-ium-5-ylphenol;5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pentyl-ethylazanide;bis(ethyl-[5-[4-(2-oxooxolan-3-yl)piperazin-1-yl]pentyl]azanide);1-ethyl-3-(thiolan-1-ium-1-yl)indole;methyl(diphenyl)sulfanium;3-(thiolan-1-ium-1-yl)-1-benzothiophene
• SMILES: CC[N-]CCCCCN1CCN(C2CCOC2=O)CC1.CC[N-]CCCCCN1CCN(C2CCOC2=O)CC1.CC[N-]CCCCCN1CCN(CC(=O)O)CC1.CC[N-]CCCCCN1CCN(CC(=O)OCC)CC1.CCn1cc([S+]2CCCC2)c2ccccc21.C[S+](c1ccccc1)c1ccccc1.Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc2c([S+]3CCCC3)csc2c1
• InChI: InChI=1S/C18H12OS.2C15H28N3O2.C15H30N3O2.C14H18NS.C13H26N3O2.C13H13S.C12H13S2/c19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;2*1-2-16-7-4-3-5-8-17-9-11-18(12-10-17)14-6-13-20-15(14)19;1-3-16-8-6-5-7-9-17-10-12-18(13-11-17)14-15(19)20-4-2;1-2-15-11-14(16-9-5-6-10-16)12-7-3-4-8-13(12)15;1-2-14-6-4-3-5-7-15-8-10-16(11-9-15)12-13(17)18;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-2-6-11-10(5-1)12(9-13-11)14-7-3-4-8-14/h1-12H;2*14H,2-13H2,1H3;3-14H2,1-2H3;3-4,7-8,11H,2,5-6,9-10H2,1H3;2-12H2,1H3,(H,17,18);2-11H,1H3;1-2,5-6,9H,3-4,7-8H2/q;3*-1;+1;-1;2*+1/p+1
• InChIKey: TYSRKHKOFJKGCT-UHFFFAOYSA-O
• XLogP: 21.84
• TPSA: 223.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2038.03
LogP ≤ 5	21.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(carboxymethyl)piperazin-1-yl]pentyl-ethylazanide;4-dibenzothiophen-5-ium-5-ylphenol;5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pentyl-ethylazanide;bis(ethyl-[5-[4-(2-oxooxolan-3-yl)piperazin-1-yl]pentyl]azanide);1-ethyl-3-(thiolan-1-ium-1-yl)indole;methyl(diphenyl)sulfanium;3-(thiolan-1-ium-1-yl)-1-benzothiophene?

The IUPAC name of 5-[4-(carboxymethyl)piperazin-1-yl]pentyl-ethylazanide;4-dibenzothiophen-5-ium-5-ylphenol;5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pentyl-ethylazanide;bis(ethyl-[5-[4-(2-oxooxolan-3-yl)piperazin-1-yl]pentyl]azanide);1-ethyl-3-(thiolan-1-ium-1-yl)indole;methyl(diphenyl)sulfanium;3-(thiolan-1-ium-1-yl)-1-benzothiophene (CID 161023891) is 5-[4-(carboxymethyl)piperazin-1-yl]pentyl-ethylazanide;4-dibenzothiophen-5-ium-5-ylphenol;5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pentyl-ethylazanide;bis(ethyl-[5-[4-(2-oxooxolan-3-yl)piperazin-1-yl]pentyl]azanide);1-ethyl-3-(thiolan-1-ium-1-yl)indole;methyl(diphenyl)sulfanium;3-(thiolan-1-ium-1-yl)-1-benzothiophene.

What is the SMILES notation for 5-[4-(carboxymethyl)piperazin-1-yl]pentyl-ethylazanide;4-dibenzothiophen-5-ium-5-ylphenol;5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pentyl-ethylazanide;bis(ethyl-[5-[4-(2-oxooxolan-3-yl)piperazin-1-yl]pentyl]azanide);1-ethyl-3-(thiolan-1-ium-1-yl)indole;methyl(diphenyl)sulfanium;3-(thiolan-1-ium-1-yl)-1-benzothiophene?

The canonical SMILES for 5-[4-(carboxymethyl)piperazin-1-yl]pentyl-ethylazanide;4-dibenzothiophen-5-ium-5-ylphenol;5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pentyl-ethylazanide;bis(ethyl-[5-[4-(2-oxooxolan-3-yl)piperazin-1-yl]pentyl]azanide);1-ethyl-3-(thiolan-1-ium-1-yl)indole;methyl(diphenyl)sulfanium;3-(thiolan-1-ium-1-yl)-1-benzothiophene is CC[N-]CCCCCN1CCN(C2CCOC2=O)CC1.CC[N-]CCCCCN1CCN(C2CCOC2=O)CC1.CC[N-]CCCCCN1CCN(CC(=O)O)CC1.CC[N-]CCCCCN1CCN(CC(=O)OCC)CC1.CCn1cc([S+]2CCCC2)c2ccccc21.C[S+](c1ccccc1)c1ccccc1.Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc2c([S+]3CCCC3)csc2c1.

What is the InChIKey of 5-[4-(carboxymethyl)piperazin-1-yl]pentyl-ethylazanide;4-dibenzothiophen-5-ium-5-ylphenol;5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pentyl-ethylazanide;bis(ethyl-[5-[4-(2-oxooxolan-3-yl)piperazin-1-yl]pentyl]azanide);1-ethyl-3-(thiolan-1-ium-1-yl)indole;methyl(diphenyl)sulfanium;3-(thiolan-1-ium-1-yl)-1-benzothiophene?

The InChIKey is TYSRKHKOFJKGCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H12OS.2C15H28N3O2.C15H30N3O2.C14H18NS.C13H26N3O2.C13H13S.C12H13S2/c19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;2*1-2-16-7-4-3-5-8-17-9-11-18(12-10-17)14-6-13-20-15(14)19;1-3-16-8-6-5-7-9-17-10-12-18(13-11-17)14-15(19)20-4-2;1-2-15-11-14(16-9-5-6-10-16)12-7-3-4-8-13(12)15;1-2-14-6-4-3-5-7-15-8-10-16(11-9-15)12-13(17)18;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-2-6-11-10(5-1)12(9-13-11)14-7-3-4-8-14/h1-12H;2*14H,2-13H2,1H3;3-14H2,1-2H3;3-4,7-8,11H,2,5-6,9-10H2,1H3;2-12H2,1H3,(H,17,18);2-11H,1H3;1-2,5-6,9H,3-4,7-8H2/q;3*-1;+1;-1;2*+1/p+1.

What are the key properties of 5-[4-(carboxymethyl)piperazin-1-yl]pentyl-ethylazanide;4-dibenzothiophen-5-ium-5-ylphenol;5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pentyl-ethylazanide;bis(ethyl-[5-[4-(2-oxooxolan-3-yl)piperazin-1-yl]pentyl]azanide);1-ethyl-3-(thiolan-1-ium-1-yl)indole;methyl(diphenyl)sulfanium;3-(thiolan-1-ium-1-yl)-1-benzothiophene?

5-[4-(carboxymethyl)piperazin-1-yl]pentyl-ethylazanide;4-dibenzothiophen-5-ium-5-ylphenol;5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pentyl-ethylazanide;bis(ethyl-[5-[4-(2-oxooxolan-3-yl)piperazin-1-yl]pentyl]azanide);1-ethyl-3-(thiolan-1-ium-1-yl)indole;methyl(diphenyl)sulfanium;3-(thiolan-1-ium-1-yl)-1-benzothiophene has a molecular weight of 2038.03 g/mol, XLogP of 21.84, 41 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(carboxymethyl)piperazin-1-yl]pentyl-ethylazanide;4-dibenzothiophen-5-ium-5-ylphenol;5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pentyl-ethylazanide;bis(ethyl-[5-[4-(2-oxooxolan-3-yl)piperazin-1-yl]pentyl]azanide);1-ethyl-3-(thiolan-1-ium-1-yl)indole;methyl(diphenyl)sulfanium;3-(thiolan-1-ium-1-yl)-1-benzothiophene is sourced from PubChem (CID 161023891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).