2-(1-acetylpiperidin-4-yl)-1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone;1-[4-(6-bromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone

C107H110Br7Cl4N14O9+7 — CID 159833612

About 2-(1-acetylpiperidin-4-yl)-1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone;1-[4-(6-bromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone

2-(1-acetylpiperidin-4-yl)-1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone;1-[4-(6-bromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone (PubChem CID 159833612) has the molecular formula C107H110Br7Cl4N14O9+7 and a molecular weight of 2437.29 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone;1-[4-(6-bromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone.

Molecular Properties

• Compound Name: 2-(1-acetylpiperidin-4-yl)-1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone;1-[4-(6-bromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone
• PubChem CID: 159833612
• Molecular Formula: C107H110Br7Cl4N14O9+7
• Molecular Weight: 2437.29 g/mol
• Exact Mass: 2427.16
• IUPAC Name: 2-(1-acetylpiperidin-4-yl)-1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone;1-[4-(6-bromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone
• SMILES: CC(=O)N1CCC(CC(=O)N2CCC(=C3c4ccc(Cl)c(Br)c4CCc4cc(Br)c[n+](O)c43)CC2)CC1.C[n+]1ccc(CC(=O)N2CCC(=C3c4ccc(Cl)c(Br)c4CCc4cc(Br)c[n+](O)c43)CC2)cc1.C[n+]1ccc(CC(=O)N2CCN(C3c4ccc(Cl)c(Br)c4CCc4cc(Br)c[n+](O)c43)CC2)cc1.C[n+]1ccc(CC(=O)N2CCN(C3c4ccc(Cl)cc4C=Cc4cc(Br)c[n+](O)c43)CC2)cc1
• InChI: InChI=1S/C28H31Br2ClN3O3.C27H26Br2ClN3O2.C26H27Br2ClN4O2.C26H26BrClN4O2/c1-17(35)32-10-6-18(7-11-32)14-25(36)33-12-8-19(9-13-33)26-22-4-5-24(31)27(30)23(22)3-2-20-15-21(29)16-34(37)28(20)26;1-31-10-6-17(7-11-31)14-24(34)32-12-8-18(9-13-32)25-21-4-5-23(30)26(29)22(21)3-2-19-15-20(28)16-33(35)27(19)25;1-30-8-6-17(7-9-30)14-23(34)31-10-12-32(13-11-31)26-21-4-5-22(29)24(28)20(21)3-2-18-15-19(27)16-33(35)25(18)26;1-29-8-6-18(7-9-29)14-24(33)30-10-12-31(13-11-30)26-23-5-4-22(28)16-19(23)2-3-20-15-21(27)17-32(34)25(20)26/h4-5,15-16,18,37H,2-3,6-14H2,1H3;4-7,10-11,15-16,35H,2-3,8-9,12-14H2,1H3;4-9,15-16,26,35H,2-3,10-14H2,1H3;2-9,15-17,26,34H,10-14H2,1H3/q+1;3*+2
• InChIKey: PZGOYJAXVURHQX-UHFFFAOYSA-N
• XLogP: 17.74
• TPSA: 216.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2437.29
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone;1-[4-(6-bromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone?

The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone;1-[4-(6-bromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone (CID 159833612) is 2-(1-acetylpiperidin-4-yl)-1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone;1-[4-(6-bromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone.

What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone;1-[4-(6-bromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone?

The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone;1-[4-(6-bromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone is CC(=O)N1CCC(CC(=O)N2CCC(=C3c4ccc(Cl)c(Br)c4CCc4cc(Br)c[n+](O)c43)CC2)CC1.C[n+]1ccc(CC(=O)N2CCC(=C3c4ccc(Cl)c(Br)c4CCc4cc(Br)c[n+](O)c43)CC2)cc1.C[n+]1ccc(CC(=O)N2CCN(C3c4ccc(Cl)c(Br)c4CCc4cc(Br)c[n+](O)c43)CC2)cc1.C[n+]1ccc(CC(=O)N2CCN(C3c4ccc(Cl)cc4C=Cc4cc(Br)c[n+](O)c43)CC2)cc1.

What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone;1-[4-(6-bromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone?

The InChIKey is PZGOYJAXVURHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Br2ClN3O3.C27H26Br2ClN3O2.C26H27Br2ClN4O2.C26H26BrClN4O2/c1-17(35)32-10-6-18(7-11-32)14-25(36)33-12-8-19(9-13-33)26-22-4-5-24(31)27(30)23(22)3-2-20-15-21(29)16-34(37)28(20)26;1-31-10-6-17(7-11-31)14-24(34)32-12-8-18(9-13-32)25-21-4-5-23(30)26(29)22(21)3-2-19-15-20(28)16-33(35)27(19)25;1-30-8-6-17(7-9-30)14-23(34)31-10-12-32(13-11-31)26-21-4-5-22(29)24(28)20(21)3-2-18-15-19(27)16-33(35)25(18)26;1-29-8-6-18(7-9-29)14-24(33)30-10-12-31(13-11-30)26-23-5-4-22(28)16-19(23)2-3-20-15-21(27)17-32(34)25(20)26/h4-5,15-16,18,37H,2-3,6-14H2,1H3;4-7,10-11,15-16,35H,2-3,8-9,12-14H2,1H3;4-9,15-16,26,35H,2-3,10-14H2,1H3;2-9,15-17,26,34H,10-14H2,1H3/q+1;3*+2.

What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone;1-[4-(6-bromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone?

2-(1-acetylpiperidin-4-yl)-1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone;1-[4-(6-bromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone has a molecular weight of 2437.29 g/mol, XLogP of 17.74, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-acetylpiperidin-4-yl)-1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone;1-[4-(6-bromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone is sourced from PubChem (CID 159833612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).