bis(3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-6-ethyl-7-hydroxychromen-4-one);[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one

C120H124N9O15S4+3 — CID 161362515

About bis(3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-6-ethyl-7-hydroxychromen-4-one);[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one

bis(3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-6-ethyl-7-hydroxychromen-4-one);[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one (PubChem CID 161362515) has the molecular formula C120H124N9O15S4+3 and a molecular weight of 2060.63 g/mol. Its IUPAC name is bis(3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-6-ethyl-7-hydroxychromen-4-one);[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one.

Molecular Properties

• Compound Name: bis(3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-6-ethyl-7-hydroxychromen-4-one);[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
• PubChem CID: 161362515
• Molecular Formula: C120H124N9O15S4+3
• Molecular Weight: 2060.63 g/mol
• Exact Mass: 2058.81
• IUPAC Name: bis(3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-6-ethyl-7-hydroxychromen-4-one);[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
• SMILES: CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(C[NH+]2CCCCC2)c1O.CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CC2CCCCC2)c1O.CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CC2CCCCC2)c1O.CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[NH+](CC)CC)c1O.O=c1c(-c2nc3ccccc3s2)coc2c(C[NH+]3CCCCC3)c(O)ccc12
• InChI: InChI=1S/C25H27N3O3.2C25H25NO3S.C23H24N2O3S.C22H20N2O3S/c1-3-16-13-17-23(30)19(25-26-20-9-5-6-10-21(20)27(25)2)15-31-24(17)18(22(16)29)14-28-11-7-4-8-12-28;2*1-2-16-13-18-23(28)19(25-26-20-10-6-7-11-21(20)30-25)14-29-24(18)17(22(16)27)12-15-8-4-3-5-9-15;1-4-14-11-15-21(27)17(23-24-18-9-7-8-10-19(18)29-23)13-28-22(15)16(20(14)26)12-25(5-2)6-3;25-18-9-8-14-20(26)16(22-23-17-6-2-3-7-19(17)28-22)13-27-21(14)15(18)12-24-10-4-1-5-11-24/h5-6,9-10,13,15,29H,3-4,7-8,11-12,14H2,1-2H3;2*6-7,10-11,13-15,27H,2-5,8-9,12H2,1H3;7-11,13,26H,4-6,12H2,1-3H3;2-3,6-9,13,25H,1,4-5,10-12H2/p+3
• InChIKey: VPJGRZYGLWJLKE-UHFFFAOYSA-Q
• XLogP: 23.21
• TPSA: 334.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2060.63
LogP ≤ 5	23.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-6-ethyl-7-hydroxychromen-4-one);[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one?

The IUPAC name of bis(3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-6-ethyl-7-hydroxychromen-4-one);[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one (CID 161362515) is bis(3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-6-ethyl-7-hydroxychromen-4-one);[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one.

What is the SMILES notation for bis(3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-6-ethyl-7-hydroxychromen-4-one);[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one?

The canonical SMILES for bis(3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-6-ethyl-7-hydroxychromen-4-one);[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one is CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(C[NH+]2CCCCC2)c1O.CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CC2CCCCC2)c1O.CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CC2CCCCC2)c1O.CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[NH+](CC)CC)c1O.O=c1c(-c2nc3ccccc3s2)coc2c(C[NH+]3CCCCC3)c(O)ccc12.

What is the InChIKey of bis(3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-6-ethyl-7-hydroxychromen-4-one);[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one?

The InChIKey is VPJGRZYGLWJLKE-UHFFFAOYSA-Q. The full InChI is InChI=1S/C25H27N3O3.2C25H25NO3S.C23H24N2O3S.C22H20N2O3S/c1-3-16-13-17-23(30)19(25-26-20-9-5-6-10-21(20)27(25)2)15-31-24(17)18(22(16)29)14-28-11-7-4-8-12-28;2*1-2-16-13-18-23(28)19(25-26-20-10-6-7-11-21(20)30-25)14-29-24(18)17(22(16)27)12-15-8-4-3-5-9-15;1-4-14-11-15-21(27)17(23-24-18-9-7-8-10-19(18)29-23)13-28-22(15)16(20(14)26)12-25(5-2)6-3;25-18-9-8-14-20(26)16(22-23-17-6-2-3-7-19(17)28-22)13-27-21(14)15(18)12-24-10-4-1-5-11-24/h5-6,9-10,13,15,29H,3-4,7-8,11-12,14H2,1-2H3;2*6-7,10-11,13-15,27H,2-5,8-9,12H2,1H3;7-11,13,26H,4-6,12H2,1-3H3;2-3,6-9,13,25H,1,4-5,10-12H2/p+3.

What are the key properties of bis(3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-6-ethyl-7-hydroxychromen-4-one);[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one?

bis(3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-6-ethyl-7-hydroxychromen-4-one);[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one has a molecular weight of 2060.63 g/mol, XLogP of 23.21, 21 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-(1,3-benzothiazol-2-yl)-8-(cyclohexylmethyl)-6-ethyl-7-hydroxychromen-4-one);[3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 161362515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).