2-[4-[[7,8-dichloro-5-[2-hydroxy-2-[1-[[5-[2-hydroxy-2-(4-methoxyphenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]pyridin-1-ium-4-yl]propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methoxy]phenyl]-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-ol

C65H72Cl2N7O5+ — CID 91048236

About 2-[4-[[7,8-dichloro-5-[2-hydroxy-2-[1-[[5-[2-hydroxy-2-(4-methoxyphenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]pyridin-1-ium-4-yl]propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methoxy]phenyl]-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-ol

2-[4-[[7,8-dichloro-5-[2-hydroxy-2-[1-[[5-[2-hydroxy-2-(4-methoxyphenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]pyridin-1-ium-4-yl]propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methoxy]phenyl]-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-ol (PubChem CID 91048236) has the molecular formula C65H72Cl2N7O5+ and a molecular weight of 1102.24 g/mol. Its IUPAC name is 2-[4-[[7,8-dichloro-5-[2-hydroxy-2-[1-[[5-[2-hydroxy-2-(4-methoxyphenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]pyridin-1-ium-4-yl]propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methoxy]phenyl]-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[[7,8-dichloro-5-[2-hydroxy-2-[1-[[5-[2-hydroxy-2-(4-methoxyphenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]pyridin-1-ium-4-yl]propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methoxy]phenyl]-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-ol
• PubChem CID: 91048236
• Molecular Formula: C65H72Cl2N7O5+
• Molecular Weight: 1102.24 g/mol
• Exact Mass: 1100.50
• IUPAC Name: 2-[4-[[7,8-dichloro-5-[2-hydroxy-2-[1-[[5-[2-hydroxy-2-(4-methoxyphenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]pyridin-1-ium-4-yl]propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methoxy]phenyl]-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-ol
• SMILES: COc1ccc(C(C)(O)Cn2c3c(c4cc(C)ccc42)CN(C[n+]2ccc(C(C)(O)Cn4c5c(c6cc(Cl)c(Cl)cc64)CN(COc4ccc(C(C)(O)Cn6c7c(c8cc(C)ccc86)CN(C)CC7)cc4)CC5)cc2)CC3)cc1
• InChI: InChI=1S/C65H72Cl2N7O5/c1-42-8-18-57-49(30-42)52-34-68(6)25-22-59(52)72(57)37-64(4,76)45-12-16-48(17-13-45)79-41-71-29-24-61-54(36-71)51-32-55(66)56(67)33-62(51)74(61)39-65(5,77)46-20-26-69(27-21-46)40-70-28-23-60-53(35-70)50-31-43(2)9-19-58(50)73(60)38-63(3,75)44-10-14-47(78-7)15-11-44/h8-21,26-27,30-33,75-77H,22-25,28-29,34-41H2,1-7H3/q+1
• InChIKey: HIAFSMQNIVDIJK-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 107.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.24
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7,8-dichloro-5-[2-hydroxy-2-[1-[[5-[2-hydroxy-2-(4-methoxyphenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]pyridin-1-ium-4-yl]propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methoxy]phenyl]-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-ol?

The IUPAC name of 2-[4-[[7,8-dichloro-5-[2-hydroxy-2-[1-[[5-[2-hydroxy-2-(4-methoxyphenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]pyridin-1-ium-4-yl]propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methoxy]phenyl]-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-ol (CID 91048236) is 2-[4-[[7,8-dichloro-5-[2-hydroxy-2-[1-[[5-[2-hydroxy-2-(4-methoxyphenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]pyridin-1-ium-4-yl]propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methoxy]phenyl]-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-ol.

What is the SMILES notation for 2-[4-[[7,8-dichloro-5-[2-hydroxy-2-[1-[[5-[2-hydroxy-2-(4-methoxyphenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]pyridin-1-ium-4-yl]propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methoxy]phenyl]-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-ol?

The canonical SMILES for 2-[4-[[7,8-dichloro-5-[2-hydroxy-2-[1-[[5-[2-hydroxy-2-(4-methoxyphenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]pyridin-1-ium-4-yl]propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methoxy]phenyl]-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-ol is COc1ccc(C(C)(O)Cn2c3c(c4cc(C)ccc42)CN(C[n+]2ccc(C(C)(O)Cn4c5c(c6cc(Cl)c(Cl)cc64)CN(COc4ccc(C(C)(O)Cn6c7c(c8cc(C)ccc86)CN(C)CC7)cc4)CC5)cc2)CC3)cc1.

What is the InChIKey of 2-[4-[[7,8-dichloro-5-[2-hydroxy-2-[1-[[5-[2-hydroxy-2-(4-methoxyphenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]pyridin-1-ium-4-yl]propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methoxy]phenyl]-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-ol?

The InChIKey is HIAFSMQNIVDIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H72Cl2N7O5/c1-42-8-18-57-49(30-42)52-34-68(6)25-22-59(52)72(57)37-64(4,76)45-12-16-48(17-13-45)79-41-71-29-24-61-54(36-71)51-32-55(66)56(67)33-62(51)74(61)39-65(5,77)46-20-26-69(27-21-46)40-70-28-23-60-53(35-70)50-31-43(2)9-19-58(50)73(60)38-63(3,75)44-10-14-47(78-7)15-11-44/h8-21,26-27,30-33,75-77H,22-25,28-29,34-41H2,1-7H3/q+1.

What are the key properties of 2-[4-[[7,8-dichloro-5-[2-hydroxy-2-[1-[[5-[2-hydroxy-2-(4-methoxyphenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]pyridin-1-ium-4-yl]propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methoxy]phenyl]-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-ol?

2-[4-[[7,8-dichloro-5-[2-hydroxy-2-[1-[[5-[2-hydroxy-2-(4-methoxyphenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]pyridin-1-ium-4-yl]propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methoxy]phenyl]-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-ol has a molecular weight of 1102.24 g/mol, XLogP of 10.89, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[7,8-dichloro-5-[2-hydroxy-2-[1-[[5-[2-hydroxy-2-(4-methoxyphenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]pyridin-1-ium-4-yl]propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methoxy]phenyl]-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-ol is sourced from PubChem (CID 91048236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).