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-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one

C75H84N8O9S2+4 — CID 162136849

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-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]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-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one (PubChem CID 162136849) has the molecular formula C75H84N8O9S2+4 and a molecular weight of 1305.68 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-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]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-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one
• PubChem CID: 162136849
• Molecular Formula: C75H84N8O9S2+4
• Molecular Weight: 1305.68 g/mol
• Exact Mass: 1304.58
• 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-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one
• SMILES: CCC[NH+]1CC[NH+](Cc2c(O)c(CC)cc3c(=O)c(-c4nc5ccccc5s4)coc23)CC1.CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(C[NH+]2CCCCC2)c1O.CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[NH+]2CCC(C)CC2)c1O
• InChI: InChI=1S/C26H29N3O3S.C25H26N2O3S.C24H25N3O3/c1-3-9-28-10-12-29(13-11-28)15-19-23(30)17(4-2)14-18-24(31)20(16-32-25(18)19)26-27-21-7-5-6-8-22(21)33-26;1-3-16-12-17-23(29)19(25-26-20-6-4-5-7-21(20)31-25)14-30-24(17)18(22(16)28)13-27-10-8-15(2)9-11-27;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/h5-8,14,16,30H,3-4,9-13,15H2,1-2H3;4-7,12,14-15,28H,3,8-11,13H2,1-2H3;4-5,8-9,12,14,28H,2-3,6-7,10-11,13H2,1H3,(H,25,26)/p+4
• InChIKey: ZJKFHAVRUGJAHN-UHFFFAOYSA-R
• XLogP: 9.36
• TPSA: 223.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1305.68
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]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-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one (CID 162136849) 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-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]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-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]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-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one is CCC[NH+]1CC[NH+](Cc2c(O)c(CC)cc3c(=O)c(-c4nc5ccccc5s4)coc23)CC1.CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(C[NH+]2CCCCC2)c1O.CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[NH+]2CCC(C)CC2)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-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one?

The InChIKey is ZJKFHAVRUGJAHN-UHFFFAOYSA-R. The full InChI is InChI=1S/C26H29N3O3S.C25H26N2O3S.C24H25N3O3/c1-3-9-28-10-12-29(13-11-28)15-19-23(30)17(4-2)14-18-24(31)20(16-32-25(18)19)26-27-21-7-5-6-8-22(21)33-26;1-3-16-12-17-23(29)19(25-26-20-6-4-5-7-21(20)31-25)14-30-24(17)18(22(16)28)13-27-10-8-15(2)9-11-27;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/h5-8,14,16,30H,3-4,9-13,15H2,1-2H3;4-7,12,14-15,28H,3,8-11,13H2,1-2H3;4-5,8-9,12,14,28H,2-3,6-7,10-11,13H2,1H3,(H,25,26)/p+4.

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-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]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-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one has a molecular weight of 1305.68 g/mol, XLogP of 9.36, 14 rotatable bonds, 8 hydrogen bond donors, and 14 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-8-[(4-methylpiperidin-1-ium-1-yl)methyl]chromen-4-one;3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[(4-propylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one is sourced from PubChem (CID 162136849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).