bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;4-dibenzothiophen-5-ium-5-ylphenol;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide);2-hydroxy-1-pyridin-3-ylethanone;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate

C226H315F5N18O10S10+2 — CID 158529214

About bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;4-dibenzothiophen-5-ium-5-ylphenol;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide);2-hydroxy-1-pyridin-3-ylethanone;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate

bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;4-dibenzothiophen-5-ium-5-ylphenol;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide);2-hydroxy-1-pyridin-3-ylethanone;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate (PubChem CID 158529214) has the molecular formula C226H315F5N18O10S10+2 and a molecular weight of 3859.78 g/mol. Its IUPAC name is bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;4-dibenzothiophen-5-ium-5-ylphenol;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide);2-hydroxy-1-pyridin-3-ylethanone;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate.

Molecular Properties

• Compound Name: bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;4-dibenzothiophen-5-ium-5-ylphenol;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide);2-hydroxy-1-pyridin-3-ylethanone;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate
• PubChem CID: 158529214
• Molecular Formula: C226H315F5N18O10S10+2
• Molecular Weight: 3859.78 g/mol
• Exact Mass: 3856.18
• IUPAC Name: bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;4-dibenzothiophen-5-ium-5-ylphenol;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide);2-hydroxy-1-pyridin-3-ylethanone;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate
• SMILES: CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCCCCN1CCN(C)CC1.CC[N-]CCCC(F)(F)CN1CCN(C)CC1.CC[N-]CCCCCN1CCC(N2CCCCC2)CC1.CC[N-]CCCCCN1CCC(N2CCCCC2)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.C[S+](c1ccccc1)c1ccccc1.Cn1cc([S+]2CCCC2)c2ccccc21.O=C(CO)c1cccnc1.O=S(=O)([O-])C1CCNCC1.Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.[O-]/C(=N\CC(F)(F)F)c1ccccc1.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)csc2c1
• InChI: InChI=1S/2C21H27OS.C20H29OS.C18H12OS.2C17H34N3.C17H28N3.C14H11S.C13H16NS.C13H13S.C12H24F2N3.C12H13S2.C10H22N2.C9H8F3NO.C7H7NO2.C5H11NO3S/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;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;2*1-2-18-11-5-3-6-12-19-15-9-17(10-16-19)20-13-7-4-8-14-20;1-2-18-11-7-4-8-12-19-13-15-20(16-14-19)17-9-5-3-6-10-17;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;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;9-5-7(10)6-2-1-3-8-4-6;7-10(8,9)5-1-3-6-4-2-5/h2*4-5,10-13,17H,1-3,6-9,14-16H2;10-13,16H,3-9,14-15H2,1-2H3;1-12H;2*17H,2-16H2,1H3;3,5-6,9-10H,2,4,7-8,11-16H2,1H3;1-11H;2-3,6-7,10H,4-5,8-9H2,1H3;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);1-4,9H,5H2;5-6H,1-4H2,(H,7,8,9)/q3*+1;;3*-1;3*+1;-1;+1;;;;/p-1
• InChIKey: HNDVVDWPMAOALF-UHFFFAOYSA-M
• XLogP: 50.97
• TPSA: 304.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 58
• Heavy Atoms: 269
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3859.78
LogP ≤ 5	50.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;4-dibenzothiophen-5-ium-5-ylphenol;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide);2-hydroxy-1-pyridin-3-ylethanone;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate?

The IUPAC name of bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;4-dibenzothiophen-5-ium-5-ylphenol;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide);2-hydroxy-1-pyridin-3-ylethanone;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate (CID 158529214) is bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;4-dibenzothiophen-5-ium-5-ylphenol;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide);2-hydroxy-1-pyridin-3-ylethanone;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate.

What is the SMILES notation for bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;4-dibenzothiophen-5-ium-5-ylphenol;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide);2-hydroxy-1-pyridin-3-ylethanone;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate?

The canonical SMILES for bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;4-dibenzothiophen-5-ium-5-ylphenol;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide);2-hydroxy-1-pyridin-3-ylethanone;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCCCCN1CCN(C)CC1.CC[N-]CCCC(F)(F)CN1CCN(C)CC1.CC[N-]CCCCCN1CCC(N2CCCCC2)CC1.CC[N-]CCCCCN1CCC(N2CCCCC2)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.C[S+](c1ccccc1)c1ccccc1.Cn1cc([S+]2CCCC2)c2ccccc21.O=C(CO)c1cccnc1.O=S(=O)([O-])C1CCNCC1.Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.[O-]/C(=N\CC(F)(F)F)c1ccccc1.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)csc2c1.

What is the InChIKey of bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;4-dibenzothiophen-5-ium-5-ylphenol;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide);2-hydroxy-1-pyridin-3-ylethanone;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate?

The InChIKey is HNDVVDWPMAOALF-UHFFFAOYSA-M. The full InChI is InChI=1S/2C21H27OS.C20H29OS.C18H12OS.2C17H34N3.C17H28N3.C14H11S.C13H16NS.C13H13S.C12H24F2N3.C12H13S2.C10H22N2.C9H8F3NO.C7H7NO2.C5H11NO3S/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;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;2*1-2-18-11-5-3-6-12-19-15-9-17(10-16-19)20-13-7-4-8-14-20;1-2-18-11-7-4-8-12-19-13-15-20(16-14-19)17-9-5-3-6-10-17;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;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;9-5-7(10)6-2-1-3-8-4-6;7-10(8,9)5-1-3-6-4-2-5/h2*4-5,10-13,17H,1-3,6-9,14-16H2;10-13,16H,3-9,14-15H2,1-2H3;1-12H;2*17H,2-16H2,1H3;3,5-6,9-10H,2,4,7-8,11-16H2,1H3;1-11H;2-3,6-7,10H,4-5,8-9H2,1H3;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);1-4,9H,5H2;5-6H,1-4H2,(H,7,8,9)/q3*+1;;3*-1;3*+1;-1;+1;;;;/p-1.

What are the key properties of bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;4-dibenzothiophen-5-ium-5-ylphenol;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide);2-hydroxy-1-pyridin-3-ylethanone;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate?

bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;4-dibenzothiophen-5-ium-5-ylphenol;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide);2-hydroxy-1-pyridin-3-ylethanone;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate has a molecular weight of 3859.78 g/mol, XLogP of 50.97, 58 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;4-dibenzothiophen-5-ium-5-ylphenol;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;bis(ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide);2-hydroxy-1-pyridin-3-ylethanone;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;piperidine-4-sulfonate;3-(thiolan-1-ium-1-yl)-1-benzothiophene;N-(2,2,2-trifluoroethyl)benzenecarboximidate is sourced from PubChem (CID 158529214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).