6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium

C30H44NO3+ — CID 86633833

IUPAC6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium
SMILESCCCCCCCCCCCC1=[N+](Cc2ccc(OC)cc2)CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C30H44NO3/c1-5-6-7-8-9-10-11-12-13-14-28-27-22-30(34-4)29(33-3)21-25(27)19-20-31(28)23-24-15-17-26(32-2)18-16-24/h15-18,21-22H,5-14,19-20,23H2,1-4H3/q+1
InChIKeyXWCZCKDYALPHJX-UHFFFAOYSA-N
MW466.69 g/mol
LogP7.19
Rot. Bonds15

About 6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium

6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 86633833) has the molecular formula C30H44NO3+ and a molecular weight of 466.69 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium
PubChem CID86633833
Molecular FormulaC30H44NO3+
Molecular Weight466.69 g/mol
Exact Mass466.33
IUPAC Name6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium
SMILESCCCCCCCCCCCC1=[N+](Cc2ccc(OC)cc2)CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C30H44NO3/c1-5-6-7-8-9-10-11-12-13-14-28-27-22-30(34-4)29(33-3)21-25(27)19-20-31(28)23-24-15-17-26(32-2)18-16-24/h15-18,21-22H,5-14,19-20,23H2,1-4H3/q+1
InChIKeyXWCZCKDYALPHJX-UHFFFAOYSA-N
XLogP7.19
TPSA30.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1-undecyl-3,4-dihydroisoquinolin-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

Laudanosine
CID 73397
6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-isoquinoline
CID 27694
(+-)-Laudanosine
CID 15548
6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 151186
Csh 068
CID 259676
1-((3,4-Dimethoxyphenyl)methyl)-3,4-dihydro-6,7-dimethoxyisoquinoline
CID 22176
5,8,13,13a-Tetrahydro-2,3,10,11-tetramethoxy-6H-dibenzo(a,g)quinolizine
CID 10653
Diproteverine
CID 50463
Sch-12679
CID 5024
4-((6,7-Dimethoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-1-Yl)Methyl)Phenol
CID 98348
6,7-Dimethoxy-1-phenyl-3,4-dihydroisoquinoline
CID 622378
3,4-Dihydro-6,7-dimethoxy-1-methylisoquinoline
CID 22652

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium (CID 86633833) is 6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium is CCCCCCCCCCCC1=[N+](Cc2ccc(OC)cc2)CCc2cc(OC)c(OC)cc21.
What is the InChIKey of 6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is XWCZCKDYALPHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44NO3/c1-5-6-7-8-9-10-11-12-13-14-28-27-22-30(34-4)29(33-3)21-25(27)19-20-31(28)23-24-15-17-26(32-2)18-16-24/h15-18,21-22H,5-14,19-20,23H2,1-4H3/q+1.
What are the key properties of 6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium?
6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 466.69 g/mol, XLogP of 7.19, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 86633833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).