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

C22H40NO4+ — CID 163129174

IUPAC2,3,9,10-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
SMILESCOC1CC2CC[NH+]3CC4C(CCC(OC)C4OC)C(C)C3C2CC1OC
InChIInChI=1S/C22H39NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h13-22H,6-12H2,1-5H3/p+1
InChIKeyAJBLSHQPSYXKAE-UHFFFAOYSA-O
MW382.57 g/mol
LogP1.41
Rot. Bonds4

About 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

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 (PubChem CID 163129174) has the molecular formula C22H40NO4+ and a molecular weight of 382.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3,9,10-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
PubChem CID163129174
Molecular FormulaC22H40NO4+
Molecular Weight382.57 g/mol
Exact Mass382.30
IUPAC Name2,3,9,10-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
SMILESCOC1CC2CC[NH+]3CC4C(CCC(OC)C4OC)C(C)C3C2CC1OC
InChIInChI=1S/C22H39NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h13-22H,6-12H2,1-5H3/p+1
InChIKeyAJBLSHQPSYXKAE-UHFFFAOYSA-O
XLogP1.41
TPSA41.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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-dimethoxy-3-methylcyclopentane
CID 57086988
16-methoxy-6,8-dioxa-1-azoniapentacyclo[11.8.0.03,11.05,9.014,19]henicosan-17-ol
CID 163173981
(1S)-1-cyclobutyl-2-methoxycyclobutane
CID 89278867
(1S,2S,3S)-1-methoxy-2,3-dimethylcyclopentane
CID 166889412
4-methyl-1,2,2a,3,4,4a,5,6,7,8,8a,8b-dodecahydrocyclobuta[a]naphthalene
CID 163896110
15,16-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosane
CID 163172353
(2S)-2-methylbicyclo[2.2.0]hexane
CID 174068638
1-[(2-bromo-4,5-dimethoxycyclohexyl)methyl]-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 163142926
(13S,13aS)-2,3,9,10-tetramethoxy-13-methyl-2,3,4,4a,5,6,8,11,12,13,13a,13b-dodecahydro-1H-isoquinolino[2,1-b]isoquinoline
CID 24868399
(1S,6R,9R,14R,17R,22R,25R,30R,33R,38S)-7,15,23,31,39,41,43,45,47,49-decamethoxy-3,4,11,12,19,20,27,28,35,36-decathiahexacyclo[36.2.2.26,9.214,17.222,25.230,33]pentacontane
CID 139292237

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CC2CC[NH+]3CC4C(CCC(OC)C4OC)C(C)C3C2CC1OC.
What is the InChIKey of 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?
The InChIKey is AJBLSHQPSYXKAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H39NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h13-22H,6-12H2,1-5H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 382.57 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163129174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).