(13aS)-8-ethyl-3-(hydroxymethyl)-10-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-11-ol

C21H24NO3+ — CID 118000318

IUPAC(13aS)-8-ethyl-3-(hydroxymethyl)-10-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-11-ol
SMILESCCC1=[N+]2CCc3cc(CO)ccc3[C@@H]2Cc2cc(O)c(OC)cc21
InChIInChI=1S/C21H23NO3/c1-3-18-17-11-21(25-2)20(24)10-15(17)9-19-16-5-4-13(12-23)8-14(16)6-7-22(18)19/h4-5,8,10-11,19,23H,3,6-7,9,12H2,1-2H3/p+1/t19-/m0/s1
InChIKeyCVOGNSNTGMEMHN-IBGZPJMESA-O
MW338.43 g/mol
LogP2.96
Rot. Bonds3

About (13aS)-8-ethyl-3-(hydroxymethyl)-10-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-11-ol

(13aS)-8-ethyl-3-(hydroxymethyl)-10-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-11-ol (PubChem CID 118000318) has the molecular formula C21H24NO3+ and a molecular weight of 338.43 g/mol. Its IUPAC name is (13aS)-8-ethyl-3-(hydroxymethyl)-10-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-11-ol.

Molecular Properties

Compound Name(13aS)-8-ethyl-3-(hydroxymethyl)-10-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-11-ol
PubChem CID118000318
Molecular FormulaC21H24NO3+
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name(13aS)-8-ethyl-3-(hydroxymethyl)-10-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-11-ol
SMILESCCC1=[N+]2CCc3cc(CO)ccc3[C@@H]2Cc2cc(O)c(OC)cc21
InChIInChI=1S/C21H23NO3/c1-3-18-17-11-21(25-2)20(24)10-15(17)9-19-16-5-4-13(12-23)8-14(16)6-7-22(18)19/h4-5,8,10-11,19,23H,3,6-7,9,12H2,1-2H3/p+1/t19-/m0/s1
InChIKeyCVOGNSNTGMEMHN-IBGZPJMESA-O
XLogP2.96
TPSA52.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (13aS)-8-ethyl-3-(hydroxymethyl)-10-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-11-ol with MolForge

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Related Compounds

2,3,10,11-tetramethoxy-8-methyl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium
CID 10501380
3-hydroxy-6-(hydroxymethyl)-2-methoxyanthracene-9,10-dione
CID 90723068
acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol
CID 175343442
4-(hydroxymethyl)-2-methoxyphenol;1-propoxypropane
CID 66600810
(13aR)-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 118000337
(1R)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(hydroxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 100956100
(2-ethyl-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanol
CID 83956657
1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 163034539
1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
CID 11995052
4-(hydroxymethyl)-2-methoxyphenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 175343133
[3-[5-(hydroxymethyl)-2-methoxyphenyl]-4-methoxyphenyl]methanol
CID 642903
butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol
CID 174397560

Frequently Asked Questions

What is the IUPAC name of (13aS)-8-ethyl-3-(hydroxymethyl)-10-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-11-ol?
The IUPAC name of (13aS)-8-ethyl-3-(hydroxymethyl)-10-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-11-ol (CID 118000318) is (13aS)-8-ethyl-3-(hydroxymethyl)-10-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-11-ol.
What is the SMILES notation for (13aS)-8-ethyl-3-(hydroxymethyl)-10-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-11-ol?
The canonical SMILES for (13aS)-8-ethyl-3-(hydroxymethyl)-10-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-11-ol is CCC1=[N+]2CCc3cc(CO)ccc3[C@@H]2Cc2cc(O)c(OC)cc21.
What is the InChIKey of (13aS)-8-ethyl-3-(hydroxymethyl)-10-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-11-ol?
The InChIKey is CVOGNSNTGMEMHN-IBGZPJMESA-O. The full InChI is InChI=1S/C21H23NO3/c1-3-18-17-11-21(25-2)20(24)10-15(17)9-19-16-5-4-13(12-23)8-14(16)6-7-22(18)19/h4-5,8,10-11,19,23H,3,6-7,9,12H2,1-2H3/p+1/t19-/m0/s1.
What are the key properties of (13aS)-8-ethyl-3-(hydroxymethyl)-10-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-11-ol?
(13aS)-8-ethyl-3-(hydroxymethyl)-10-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-11-ol has a molecular weight of 338.43 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS)-8-ethyl-3-(hydroxymethyl)-10-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-11-ol is sourced from PubChem (CID 118000318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).