N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3-methyl-4-phenylisoquinolin-2-ium-2-amine

C26H27N2O3+ — CID 69467327

IUPACN-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3-methyl-4-phenylisoquinolin-2-ium-2-amine
SMILESCOc1ccc2c[n+](NCc3ccc(OC)c(OC)c3)c(C)c(-c3ccccc3)c2c1
InChIInChI=1S/C26H27N2O3/c1-18-26(20-8-6-5-7-9-20)23-15-22(29-2)12-11-21(23)17-28(18)27-16-19-10-13-24(30-3)25(14-19)31-4/h5-15,17,27H,16H2,1-4H3/q+1
InChIKeyPHZKBGNAEJOZBI-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.87
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3-methyl-4-phenylisoquinolin-2-ium-2-amine

N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3-methyl-4-phenylisoquinolin-2-ium-2-amine (PubChem CID 69467327) has the molecular formula C26H27N2O3+ and a molecular weight of 415.51 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3-methyl-4-phenylisoquinolin-2-ium-2-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3-methyl-4-phenylisoquinolin-2-ium-2-amine
PubChem CID69467327
Molecular FormulaC26H27N2O3+
Molecular Weight415.51 g/mol
Exact Mass415.20
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3-methyl-4-phenylisoquinolin-2-ium-2-amine
SMILESCOc1ccc2c[n+](NCc3ccc(OC)c(OC)c3)c(C)c(-c3ccccc3)c2c1
InChIInChI=1S/C26H27N2O3/c1-18-26(20-8-6-5-7-9-20)23-15-22(29-2)12-11-21(23)17-28(18)27-16-19-10-13-24(30-3)25(14-19)31-4/h5-15,17,27H,16H2,1-4H3/q+1
InChIKeyPHZKBGNAEJOZBI-UHFFFAOYSA-N
XLogP4.87
TPSA43.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3-methyl-4-phenylisoquinolin-2-ium-2-amine 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 N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3-methyl-4-phenylisoquinolin-2-ium-2-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3-methyl-4-phenylisoquinolin-2-ium-2-amine (CID 69467327) is N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3-methyl-4-phenylisoquinolin-2-ium-2-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3-methyl-4-phenylisoquinolin-2-ium-2-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3-methyl-4-phenylisoquinolin-2-ium-2-amine is COc1ccc2c[n+](NCc3ccc(OC)c(OC)c3)c(C)c(-c3ccccc3)c2c1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3-methyl-4-phenylisoquinolin-2-ium-2-amine?
The InChIKey is PHZKBGNAEJOZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N2O3/c1-18-26(20-8-6-5-7-9-20)23-15-22(29-2)12-11-21(23)17-28(18)27-16-19-10-13-24(30-3)25(14-19)31-4/h5-15,17,27H,16H2,1-4H3/q+1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3-methyl-4-phenylisoquinolin-2-ium-2-amine?
N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3-methyl-4-phenylisoquinolin-2-ium-2-amine has a molecular weight of 415.51 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3-methyl-4-phenylisoquinolin-2-ium-2-amine is sourced from PubChem (CID 69467327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).