3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium;6-ethyl-7-hydroxy-8-[(R)-(4-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one

C142H157F3N15O20S5+7 — CID 161302270

About 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium;6-ethyl-7-hydroxy-8-[(R)-(4-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one

3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium;6-ethyl-7-hydroxy-8-[(R)-(4-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one (PubChem CID 161302270) has the molecular formula C142H157F3N15O20S5+7 and a molecular weight of 2611.23 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium;6-ethyl-7-hydroxy-8-[(R)-(4-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium;6-ethyl-7-hydroxy-8-[(R)-(4-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one
• PubChem CID: 161302270
• Molecular Formula: C142H157F3N15O20S5+7
• Molecular Weight: 2611.23 g/mol
• Exact Mass: 2609.02
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium;6-ethyl-7-hydroxy-8-[(R)-(4-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one
• SMILES: CCC[NH+]1CC[NH+](Cc2c(O)c(CC)cc3c(=O)c(-c4nc(C)cs4)coc23)CC1.CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(C[NH+]2CCCC2)c1O.CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(C[NH+]2CCC[C@@H](c3cccnc3)C2)c1O.CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@@H](c2ccc(OC)cc2)[NH+]2CCOCC2)c1O.CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(C[NH+]2CCCCC2)c1O.CCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2c(C[NH+](C)C)c1O
• InChI: InChI=1S/C27H28N2O5S.C26H27N3O3S.C24H25N3O3.C23H29N3O3S.C22H19F3N2O3S.C20H22N2O3S/c1-4-17-13-20-25(31)21(27-28-16(2)15-35-27)14-34-26(20)22(24(17)30)23(29-9-11-33-12-10-29)18-5-7-19(32-3)8-6-18;1-3-17-10-20-24(31)22(26-28-16(2)15-33-26)14-32-25(20)21(23(17)30)13-29-9-5-7-19(12-29)18-6-4-8-27-11-18;1-2-15-12-16-22(29)18(24-25-19-8-4-5-9-20(19)26-24)14-30-23(16)17(21(15)28)13-27-10-6-3-7-11-27;1-4-6-25-7-9-26(10-8-25)12-18-20(27)16(5-2)11-17-21(28)19(13-29-22(17)18)23-24-15(3)14-30-23;1-4-11-9-12-18(29)16(21-26-14-7-5-6-8-15(14)31-21)20(22(23,24)25)30-19(12)13(17(11)28)10-27(2)3;1-3-13-8-14-18(24)16(20-21-12(2)11-26-20)10-25-19(14)15(17(13)23)9-22-6-4-5-7-22/h5-8,13-15,23,30H,4,9-12H2,1-3H3;4,6,8,10-11,14-15,19,30H,3,5,7,9,12-13H2,1-2H3;4-5,8-9,12,14,28H,2-3,6-7,10-11,13H2,1H3,(H,25,26);11,13-14,27H,4-10,12H2,1-3H3;5-9,28H,4,10H2,1-3H3;8,10-11,23H,3-7,9H2,1-2H3/p+7/t23-;19-;;;;/m11..../s1
• InChIKey: VHTXNPWLHDXOFQ-MZVLYVTJSA-U
• XLogP: 18.39
• TPSA: 458.20 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 32
• Rotatable Bonds: 29
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2611.23
LogP ≤ 5	18.39
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium;6-ethyl-7-hydroxy-8-[(R)-(4-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium;6-ethyl-7-hydroxy-8-[(R)-(4-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one (CID 161302270) is 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium;6-ethyl-7-hydroxy-8-[(R)-(4-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one.

What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium;6-ethyl-7-hydroxy-8-[(R)-(4-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one?

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium;6-ethyl-7-hydroxy-8-[(R)-(4-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one is CCC[NH+]1CC[NH+](Cc2c(O)c(CC)cc3c(=O)c(-c4nc(C)cs4)coc23)CC1.CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(C[NH+]2CCCC2)c1O.CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(C[NH+]2CCC[C@@H](c3cccnc3)C2)c1O.CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@@H](c2ccc(OC)cc2)[NH+]2CCOCC2)c1O.CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(C[NH+]2CCCCC2)c1O.CCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2c(C[NH+](C)C)c1O.

What is the InChIKey of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium;6-ethyl-7-hydroxy-8-[(R)-(4-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one?

The InChIKey is VHTXNPWLHDXOFQ-MZVLYVTJSA-U. The full InChI is InChI=1S/C27H28N2O5S.C26H27N3O3S.C24H25N3O3.C23H29N3O3S.C22H19F3N2O3S.C20H22N2O3S/c1-4-17-13-20-25(31)21(27-28-16(2)15-35-27)14-34-26(20)22(24(17)30)23(29-9-11-33-12-10-29)18-5-7-19(32-3)8-6-18;1-3-17-10-20-24(31)22(26-28-16(2)15-33-26)14-32-25(20)21(23(17)30)13-29-9-5-7-19(12-29)18-6-4-8-27-11-18;1-2-15-12-16-22(29)18(24-25-19-8-4-5-9-20(19)26-24)14-30-23(16)17(21(15)28)13-27-10-6-3-7-11-27;1-4-6-25-7-9-26(10-8-25)12-18-20(27)16(5-2)11-17-21(28)19(13-29-22(17)18)23-24-15(3)14-30-23;1-4-11-9-12-18(29)16(21-26-14-7-5-6-8-15(14)31-21)20(22(23,24)25)30-19(12)13(17(11)28)10-27(2)3;1-3-13-8-14-18(24)16(20-21-12(2)11-26-20)10-25-19(14)15(17(13)23)9-22-6-4-5-7-22/h5-8,13-15,23,30H,4,9-12H2,1-3H3;4,6,8,10-11,14-15,19,30H,3,5,7,9,12-13H2,1-2H3;4-5,8-9,12,14,28H,2-3,6-7,10-11,13H2,1H3,(H,25,26);11,13-14,27H,4-10,12H2,1-3H3;5-9,28H,4,10H2,1-3H3;8,10-11,23H,3-7,9H2,1-2H3/p+7/t23-;19-;;;;/m11..../s1.

What are the key properties of 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium;6-ethyl-7-hydroxy-8-[(R)-(4-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one?

3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium;6-ethyl-7-hydroxy-8-[(R)-(4-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one has a molecular weight of 2611.23 g/mol, XLogP of 18.39, 29 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium;6-ethyl-7-hydroxy-8-[(R)-(4-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(3S)-3-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-4-one;6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 161302270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).