6,7-dimethoxy-2-methyl-1-pent-4-enyl-3,4-dihydroisoquinolin-2-ium iodide

C17H24INO2 — CID 10787206

IUPAC6,7-dimethoxy-2-methyl-1-pent-4-enyl-3,4-dihydroisoquinolin-2-ium iodide
SMILESC=CCCCC1=[N+](C)CCc2cc(OC)c(OC)cc21.[I-]
InChIInChI=1S/C17H24NO2.HI/c1-5-6-7-8-15-14-12-17(20-4)16(19-3)11-13(14)9-10-18(15)2;/h5,11-12H,1,6-10H2,2-4H3;1H/q+1;/p-1
InChIKeyRUWGSDLBSSTZOY-UHFFFAOYSA-M
MW401.29 g/mol
LogP0.05
Rot. Bonds6

About 6,7-dimethoxy-2-methyl-1-pent-4-enyl-3,4-dihydroisoquinolin-2-ium iodide

6,7-dimethoxy-2-methyl-1-pent-4-enyl-3,4-dihydroisoquinolin-2-ium iodide (PubChem CID 10787206) has the molecular formula C17H24INO2 and a molecular weight of 401.29 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-1-pent-4-enyl-3,4-dihydroisoquinolin-2-ium iodide.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-1-pent-4-enyl-3,4-dihydroisoquinolin-2-ium iodide
PubChem CID10787206
Molecular FormulaC17H24INO2
Molecular Weight401.29 g/mol
Exact Mass401.09
IUPAC Name6,7-dimethoxy-2-methyl-1-pent-4-enyl-3,4-dihydroisoquinolin-2-ium iodide
SMILESC=CCCCC1=[N+](C)CCc2cc(OC)c(OC)cc21.[I-]
InChIInChI=1S/C17H24NO2.HI/c1-5-6-7-8-15-14-12-17(20-4)16(19-3)11-13(14)9-10-18(15)2;/h5,11-12H,1,6-10H2,2-4H3;1H/q+1;/p-1
InChIKeyRUWGSDLBSSTZOY-UHFFFAOYSA-M
XLogP0.05
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-1-pent-4-enyl-3,4-dihydroisoquinolin-2-ium iodide?
The IUPAC name of 6,7-dimethoxy-2-methyl-1-pent-4-enyl-3,4-dihydroisoquinolin-2-ium iodide (CID 10787206) is 6,7-dimethoxy-2-methyl-1-pent-4-enyl-3,4-dihydroisoquinolin-2-ium iodide.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-1-pent-4-enyl-3,4-dihydroisoquinolin-2-ium iodide?
The canonical SMILES for 6,7-dimethoxy-2-methyl-1-pent-4-enyl-3,4-dihydroisoquinolin-2-ium iodide is C=CCCCC1=[N+](C)CCc2cc(OC)c(OC)cc21.[I-].
What is the InChIKey of 6,7-dimethoxy-2-methyl-1-pent-4-enyl-3,4-dihydroisoquinolin-2-ium iodide?
The InChIKey is RUWGSDLBSSTZOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24NO2.HI/c1-5-6-7-8-15-14-12-17(20-4)16(19-3)11-13(14)9-10-18(15)2;/h5,11-12H,1,6-10H2,2-4H3;1H/q+1;/p-1.
What are the key properties of 6,7-dimethoxy-2-methyl-1-pent-4-enyl-3,4-dihydroisoquinolin-2-ium iodide?
6,7-dimethoxy-2-methyl-1-pent-4-enyl-3,4-dihydroisoquinolin-2-ium iodide has a molecular weight of 401.29 g/mol, XLogP of 0.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-1-pent-4-enyl-3,4-dihydroisoquinolin-2-ium iodide is sourced from PubChem (CID 10787206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).