2,9,10-trimethoxy-13-methyl-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[3,2-a]isoquinolin-7-ium

C21H38NO3+ — CID 163157725

IUPAC2,9,10-trimethoxy-13-methyl-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[3,2-a]isoquinolin-7-ium
SMILESCOC1CCC2CC[NH+]3CC4C(CCC(OC)C4OC)C(C)C3C2C1
InChIInChI=1S/C21H37NO3/c1-13-16-7-8-19(24-3)21(25-4)18(16)12-22-10-9-14-5-6-15(23-2)11-17(14)20(13)22/h13-21H,5-12H2,1-4H3/p+1
InChIKeyWGFJUIMZAVOKSQ-UHFFFAOYSA-O
MW352.54 g/mol
LogP1.78
Rot. Bonds3

About 2,9,10-trimethoxy-13-methyl-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[3,2-a]isoquinolin-7-ium

2,9,10-trimethoxy-13-methyl-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[3,2-a]isoquinolin-7-ium (PubChem CID 163157725) has the molecular formula C21H38NO3+ and a molecular weight of 352.54 g/mol. Its IUPAC name is 2,9,10-trimethoxy-13-methyl-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[3,2-a]isoquinolin-7-ium.

Molecular Properties

Compound Name2,9,10-trimethoxy-13-methyl-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[3,2-a]isoquinolin-7-ium
PubChem CID163157725
Molecular FormulaC21H38NO3+
Molecular Weight352.54 g/mol
Exact Mass352.28
IUPAC Name2,9,10-trimethoxy-13-methyl-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[3,2-a]isoquinolin-7-ium
SMILESCOC1CCC2CC[NH+]3CC4C(CCC(OC)C4OC)C(C)C3C2C1
InChIInChI=1S/C21H37NO3/c1-13-16-7-8-19(24-3)21(25-4)18(16)12-22-10-9-14-5-6-15(23-2)11-17(14)20(13)22/h13-21H,5-12H2,1-4H3/p+1
InChIKeyWGFJUIMZAVOKSQ-UHFFFAOYSA-O
XLogP1.78
TPSA32.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.54
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,9,10-trimethoxy-13-methyl-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[3,2-a]isoquinolin-7-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

2,3,9,10-tetramethoxy-13-methyl-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[3,2-a]isoquinolin-7-ium
CID 163129174
2,9,10-trimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
CID 163119712
1,2,4-trimethoxycyclohexane
CID 547386
1,6-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 121446270
cis-(1S,3R)-1,3-dimethoxycyclopentane
CID 22214084
(1S)-1-cyclobutyl-2-methoxycyclobutane
CID 89278867
1,2-dimethoxy-3-methylcyclopentane
CID 57086988
2-(7-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)acetic acid
CID 123398085
(2S)-2-methylbicyclo[2.2.0]hexane
CID 174068638
(1R,2R)-3-cyclopropyl-2-methylbicyclo[3.1.0]hexane
CID 163692624
1,2-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 143144045
7-methoxy-3,4-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene
CID 126748207

Frequently Asked Questions

What is the IUPAC name of 2,9,10-trimethoxy-13-methyl-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[3,2-a]isoquinolin-7-ium?
The IUPAC name of 2,9,10-trimethoxy-13-methyl-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[3,2-a]isoquinolin-7-ium (CID 163157725) is 2,9,10-trimethoxy-13-methyl-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[3,2-a]isoquinolin-7-ium.
What is the SMILES notation for 2,9,10-trimethoxy-13-methyl-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[3,2-a]isoquinolin-7-ium?
The canonical SMILES for 2,9,10-trimethoxy-13-methyl-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[3,2-a]isoquinolin-7-ium is COC1CCC2CC[NH+]3CC4C(CCC(OC)C4OC)C(C)C3C2C1.
What is the InChIKey of 2,9,10-trimethoxy-13-methyl-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[3,2-a]isoquinolin-7-ium?
The InChIKey is WGFJUIMZAVOKSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H37NO3/c1-13-16-7-8-19(24-3)21(25-4)18(16)12-22-10-9-14-5-6-15(23-2)11-17(14)20(13)22/h13-21H,5-12H2,1-4H3/p+1.
What are the key properties of 2,9,10-trimethoxy-13-methyl-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[3,2-a]isoquinolin-7-ium?
2,9,10-trimethoxy-13-methyl-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[3,2-a]isoquinolin-7-ium has a molecular weight of 352.54 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,10-trimethoxy-13-methyl-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[3,2-a]isoquinolin-7-ium is sourced from PubChem (CID 163157725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).