1-[[4-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide

C32H34I2N2O4 — CID 23630701

IUPAC1-[[4-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide
SMILESCOc1cc2cc[n+](C)c(Cc3ccc(Cc4c5cc(OC)c(OC)cc5cc[n+]4C)cc3)c2cc1OC.[I-].[I-]
InChIInChI=1S/C32H34N2O4.2HI/c1-33-13-11-23-17-29(35-3)31(37-5)19-25(23)27(33)15-21-7-9-22(10-8-21)16-28-26-20-32(38-6)30(36-4)18-24(26)12-14-34(28)2;;/h7-14,17-20H,15-16H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyJMLFUVPKSAEZPU-UHFFFAOYSA-L
MW764.44 g/mol
LogP-1.13
Rot. Bonds8

About 1-[[4-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide

1-[[4-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide (PubChem CID 23630701) has the molecular formula C32H34I2N2O4 and a molecular weight of 764.44 g/mol. Its IUPAC name is 1-[[4-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide.

Molecular Properties

Compound Name1-[[4-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide
PubChem CID23630701
Molecular FormulaC32H34I2N2O4
Molecular Weight764.44 g/mol
Exact Mass764.06
IUPAC Name1-[[4-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide
SMILESCOc1cc2cc[n+](C)c(Cc3ccc(Cc4c5cc(OC)c(OC)cc5cc[n+]4C)cc3)c2cc1OC.[I-].[I-]
InChIInChI=1S/C32H34N2O4.2HI/c1-33-13-11-23-17-29(35-3)31(37-5)19-25(23)27(33)15-21-7-9-22(10-8-21)16-28-26-20-32(38-6)30(36-4)18-24(26)12-14-34(28)2;;/h7-14,17-20H,15-16H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyJMLFUVPKSAEZPU-UHFFFAOYSA-L
XLogP-1.13
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.44
LogP ≤ 5-1.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[[4-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide?
The IUPAC name of 1-[[4-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide (CID 23630701) is 1-[[4-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide.
What is the SMILES notation for 1-[[4-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide?
The canonical SMILES for 1-[[4-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide is COc1cc2cc[n+](C)c(Cc3ccc(Cc4c5cc(OC)c(OC)cc5cc[n+]4C)cc3)c2cc1OC.[I-].[I-].
What is the InChIKey of 1-[[4-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide?
The InChIKey is JMLFUVPKSAEZPU-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H34N2O4.2HI/c1-33-13-11-23-17-29(35-3)31(37-5)19-25(23)27(33)15-21-7-9-22(10-8-21)16-28-26-20-32(38-6)30(36-4)18-24(26)12-14-34(28)2;;/h7-14,17-20H,15-16H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[[4-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide?
1-[[4-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide has a molecular weight of 764.44 g/mol, XLogP of -1.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide is sourced from PubChem (CID 23630701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).