2,4-dichloro-6-[(E)-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]iminomethyl]phenol iodide

C28H27Cl2IN2O5 — CID 172923222

About 2,4-dichloro-6-[(E)-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]iminomethyl]phenol iodide

2,4-dichloro-6-[(E)-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]iminomethyl]phenol iodide (PubChem CID 172923222) has the molecular formula C28H27Cl2IN2O5 and a molecular weight of 669.34 g/mol. Its IUPAC name is 2,4-dichloro-6-[(E)-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]iminomethyl]phenol iodide.

Molecular Properties

• Compound Name: 2,4-dichloro-6-[(E)-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]iminomethyl]phenol iodide
• PubChem CID: 172923222
• Molecular Formula: C28H27Cl2IN2O5
• Molecular Weight: 669.34 g/mol
• Exact Mass: 668.03
• IUPAC Name: 2,4-dichloro-6-[(E)-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]iminomethyl]phenol iodide
• SMILES: COc1ccc(Cc2c3cc(OC)c(OC)cc3cc(C)[n+]2/N=C/c2cc(Cl)cc(Cl)c2O)cc1OC.[I-]
• InChI: InChI=1S/C28H26Cl2N2O5.HI/c1-16-8-18-12-26(36-4)27(37-5)14-21(18)23(9-17-6-7-24(34-2)25(10-17)35-3)32(16)31-15-19-11-20(29)13-22(30)28(19)33;/h6-8,10-15H,9H2,1-5H3;1H
• InChIKey: ACOSYMBLBWHEKQ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 73.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.34
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(E)-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]iminomethyl]phenol iodide?

The IUPAC name of 2,4-dichloro-6-[(E)-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]iminomethyl]phenol iodide (CID 172923222) is 2,4-dichloro-6-[(E)-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]iminomethyl]phenol iodide.

What is the SMILES notation for 2,4-dichloro-6-[(E)-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]iminomethyl]phenol iodide?

The canonical SMILES for 2,4-dichloro-6-[(E)-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]iminomethyl]phenol iodide is COc1ccc(Cc2c3cc(OC)c(OC)cc3cc(C)[n+]2/N=C/c2cc(Cl)cc(Cl)c2O)cc1OC.[I-].

What is the InChIKey of 2,4-dichloro-6-[(E)-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]iminomethyl]phenol iodide?

The InChIKey is ACOSYMBLBWHEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N2O5.HI/c1-16-8-18-12-26(36-4)27(37-5)14-21(18)23(9-17-6-7-24(34-2)25(10-17)35-3)32(16)31-15-19-11-20(29)13-22(30)28(19)33;/h6-8,10-15H,9H2,1-5H3;1H.

What are the key properties of 2,4-dichloro-6-[(E)-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]iminomethyl]phenol iodide?

2,4-dichloro-6-[(E)-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]iminomethyl]phenol iodide has a molecular weight of 669.34 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-6-[(E)-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]iminomethyl]phenol iodide is sourced from PubChem (CID 172923222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).