4-(1-benzothiophen-1-ium-1-yl)phenol;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate

C135H183F5N10O6S6+2 — CID 160844133

About 4-(1-benzothiophen-1-ium-1-yl)phenol;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate

4-(1-benzothiophen-1-ium-1-yl)phenol;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate (PubChem CID 160844133) has the molecular formula C135H183F5N10O6S6+2 and a molecular weight of 2329.40 g/mol. Its IUPAC name is 4-(1-benzothiophen-1-ium-1-yl)phenol;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate.

Molecular Properties

• Compound Name: 4-(1-benzothiophen-1-ium-1-yl)phenol;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate
• PubChem CID: 160844133
• Molecular Formula: C135H183F5N10O6S6+2
• Molecular Weight: 2329.40 g/mol
• Exact Mass: 2327.26
• IUPAC Name: 4-(1-benzothiophen-1-ium-1-yl)phenol;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate
• SMILES: CCCCCN1CCN(C)CC1.CC[N-]CCCC(F)(F)CN1CCN(C)CC1.CC[N-]CCCCCN1CCC(N2CCCCC2)CC1.C[S+](c1ccccc1)c1ccccc1.O=C(O)c1cccnc1.Oc1ccc(-[s+]2ccc3ccccc32)cc1.[O-]/C(=N\CC(F)(F)F)c1ccccc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)csc2c1
• InChI: InChI=1S/2C21H27OS.C17H34N3.C14H10OS.C13H13S.C12H24F2N3.C12H13S2.C10H22N2.C9H8F3NO.C6H5NO2/c2*1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-2-18-11-5-3-6-12-19-15-9-17(10-16-19)20-13-7-4-8-14-20;15-12-5-7-13(8-6-12)16-10-9-11-3-1-2-4-14(11)16;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-3-15-6-4-5-12(13,14)11-17-9-7-16(2)8-10-17;1-2-6-11-10(5-1)12(9-13-11)14-7-3-4-8-14;1-3-4-5-6-12-9-7-11(2)8-10-12;10-9(11,12)6-13-8(14)7-4-2-1-3-5-7;8-6(9)5-2-1-3-7-4-5/h2*4-5,10-13,17H,1-3,6-9,14-16H2;17H,2-16H2,1H3;1-10H;2-11H,1H3;3-11H2,1-2H3;1-2,5-6,9H,3-4,7-8H2;3-10H2,1-2H3;1-5H,6H2,(H,13,14);1-4H,(H,8,9)/q2*+1;-1;;+1;-1;+1
• InChIKey: SIKNBJUJKZHADE-UHFFFAOYSA-N
• XLogP: 31.55
• TPSA: 171.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2329.40
LogP ≤ 5	31.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-1-ium-1-yl)phenol;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate?

The IUPAC name of 4-(1-benzothiophen-1-ium-1-yl)phenol;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate (CID 160844133) is 4-(1-benzothiophen-1-ium-1-yl)phenol;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate.

What is the SMILES notation for 4-(1-benzothiophen-1-ium-1-yl)phenol;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate?

The canonical SMILES for 4-(1-benzothiophen-1-ium-1-yl)phenol;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate is CCCCCN1CCN(C)CC1.CC[N-]CCCC(F)(F)CN1CCN(C)CC1.CC[N-]CCCCCN1CCC(N2CCCCC2)CC1.C[S+](c1ccccc1)c1ccccc1.O=C(O)c1cccnc1.Oc1ccc(-[s+]2ccc3ccccc32)cc1.[O-]/C(=N\CC(F)(F)F)c1ccccc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)csc2c1.

What is the InChIKey of 4-(1-benzothiophen-1-ium-1-yl)phenol;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate?

The InChIKey is SIKNBJUJKZHADE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H27OS.C17H34N3.C14H10OS.C13H13S.C12H24F2N3.C12H13S2.C10H22N2.C9H8F3NO.C6H5NO2/c2*1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-2-18-11-5-3-6-12-19-15-9-17(10-16-19)20-13-7-4-8-14-20;15-12-5-7-13(8-6-12)16-10-9-11-3-1-2-4-14(11)16;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-3-15-6-4-5-12(13,14)11-17-9-7-16(2)8-10-17;1-2-6-11-10(5-1)12(9-13-11)14-7-3-4-8-14;1-3-4-5-6-12-9-7-11(2)8-10-12;10-9(11,12)6-13-8(14)7-4-2-1-3-5-7;8-6(9)5-2-1-3-7-4-5/h2*4-5,10-13,17H,1-3,6-9,14-16H2;17H,2-16H2,1H3;1-10H;2-11H,1H3;3-11H2,1-2H3;1-2,5-6,9H,3-4,7-8H2;3-10H2,1-2H3;1-5H,6H2,(H,13,14);1-4H,(H,8,9)/q2*+1;-1;;+1;-1;+1;;;.

What are the key properties of 4-(1-benzothiophen-1-ium-1-yl)phenol;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate?

4-(1-benzothiophen-1-ium-1-yl)phenol;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate has a molecular weight of 2329.40 g/mol, XLogP of 31.55, 34 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzothiophen-1-ium-1-yl)phenol;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate is sourced from PubChem (CID 160844133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).