1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium

C42H54N2O6+2 — CID 2752269

IUPAC1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(OC)c(-c3cc(CC4c5cc(OC)c(OC)cc5CC[N+]4(C)C)ccc3OC)c1)[N+](C)(C)CC2
InChIInChI=1S/C42H54N2O6/c1-43(2)17-15-29-23-39(47-7)41(49-9)25-31(29)35(43)21-27-11-13-37(45-5)33(19-27)34-20-28(12-14-38(34)46-6)22-36-32-26-42(50-10)40(48-8)24-30(32)16-18-44(36,3)4/h11-14,19-20,23-26,35-36H,15-18,21-22H2,1-10H3/q+2
InChIKeyCJOOSZCNPCJIOG-UHFFFAOYSA-N
MW682.90 g/mol
LogP7.24
Rot. Bonds11

About 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium

1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium (PubChem CID 2752269) has the molecular formula C42H54N2O6+2 and a molecular weight of 682.90 g/mol. Its IUPAC name is 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium.

Molecular Properties

Compound Name1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium
PubChem CID2752269
Molecular FormulaC42H54N2O6+2
Molecular Weight682.90 g/mol
Exact Mass682.40
IUPAC Name1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(OC)c(-c3cc(CC4c5cc(OC)c(OC)cc5CC[N+]4(C)C)ccc3OC)c1)[N+](C)(C)CC2
InChIInChI=1S/C42H54N2O6/c1-43(2)17-15-29-23-39(47-7)41(49-9)25-31(29)35(43)21-27-11-13-37(45-5)33(19-27)34-20-28(12-14-38(34)46-6)22-36-32-26-42(50-10)40(48-8)24-30(32)16-18-44(36,3)4/h11-14,19-20,23-26,35-36H,15-18,21-22H2,1-10H3/q+2
InChIKeyCJOOSZCNPCJIOG-UHFFFAOYSA-N
XLogP7.24
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.90
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium with MolForge

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

Launch Full Analysis

Related Compounds

1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide
CID 2752268
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium;hydroiodide
CID 165428981
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium;hydroiodide
CID 126959826
4-[[(1R)-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenolate;hydroiodide
CID 52993803
6,7-dimethoxy-2,2-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium chloride
CID 44628910
6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 11995457
1-[(3,4-dimethoxyphenyl)methyl]-2-[10-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]decyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 18619
2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol
CID 50917753
5-[[(5R)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]methyl]-2-methoxyphenol
CID 163008475
3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
CID 155886741
(1S)-6,7-dimethoxy-1,2,2-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
CID 44655595
1,13-bis[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]tridecane-3,4,10,11-tetrone
CID 175861655

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium?
The IUPAC name of 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium (CID 2752269) is 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium.
What is the SMILES notation for 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium?
The canonical SMILES for 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium is COc1cc2c(cc1OC)C(Cc1ccc(OC)c(-c3cc(CC4c5cc(OC)c(OC)cc5CC[N+]4(C)C)ccc3OC)c1)[N+](C)(C)CC2.
What is the InChIKey of 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium?
The InChIKey is CJOOSZCNPCJIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N2O6/c1-43(2)17-15-29-23-39(47-7)41(49-9)25-31(29)35(43)21-27-11-13-37(45-5)33(19-27)34-20-28(12-14-38(34)46-6)22-36-32-26-42(50-10)40(48-8)24-30(32)16-18-44(36,3)4/h11-14,19-20,23-26,35-36H,15-18,21-22H2,1-10H3/q+2.
What are the key properties of 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium?
1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium has a molecular weight of 682.90 g/mol, XLogP of 7.24, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium is sourced from PubChem (CID 2752269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).