(8aS,12aR)-2,3,9,10-tetramethoxy-5,6,8a,12a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium

C21H24NO4+ — CID 98047085

IUPAC(8aS,12aR)-2,3,9,10-tetramethoxy-5,6,8a,12a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOC1=C(OC)[C@@H]2C=[N+]3CCc4cc(OC)c(OC)cc4C3=C[C@H]2C=C1
InChIInChI=1S/C21H24NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-13,16H,7-8H2,1-4H3/q+1/t13-,16-/m1/s1
InChIKeyXXPJAVJXRGUFCB-CZUORRHYSA-N
MW354.43 g/mol
LogP3.00
Rot. Bonds4

About (8aS,12aR)-2,3,9,10-tetramethoxy-5,6,8a,12a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium

(8aS,12aR)-2,3,9,10-tetramethoxy-5,6,8a,12a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 98047085) has the molecular formula C21H24NO4+ and a molecular weight of 354.43 g/mol. Its IUPAC name is (8aS,12aR)-2,3,9,10-tetramethoxy-5,6,8a,12a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Name(8aS,12aR)-2,3,9,10-tetramethoxy-5,6,8a,12a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID98047085
Molecular FormulaC21H24NO4+
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name(8aS,12aR)-2,3,9,10-tetramethoxy-5,6,8a,12a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOC1=C(OC)[C@@H]2C=[N+]3CCc4cc(OC)c(OC)cc4C3=C[C@H]2C=C1
InChIInChI=1S/C21H24NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-13,16H,7-8H2,1-4H3/q+1/t13-,16-/m1/s1
InChIKeyXXPJAVJXRGUFCB-CZUORRHYSA-N
XLogP3.00
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aS,12aR)-2,3,9,10-tetramethoxy-5,6,8a,12a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium?
The IUPAC name of (8aS,12aR)-2,3,9,10-tetramethoxy-5,6,8a,12a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium (CID 98047085) is (8aS,12aR)-2,3,9,10-tetramethoxy-5,6,8a,12a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for (8aS,12aR)-2,3,9,10-tetramethoxy-5,6,8a,12a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for (8aS,12aR)-2,3,9,10-tetramethoxy-5,6,8a,12a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium is COC1=C(OC)[C@@H]2C=[N+]3CCc4cc(OC)c(OC)cc4C3=C[C@H]2C=C1.
What is the InChIKey of (8aS,12aR)-2,3,9,10-tetramethoxy-5,6,8a,12a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is XXPJAVJXRGUFCB-CZUORRHYSA-N. The full InChI is InChI=1S/C21H24NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-13,16H,7-8H2,1-4H3/q+1/t13-,16-/m1/s1.
What are the key properties of (8aS,12aR)-2,3,9,10-tetramethoxy-5,6,8a,12a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium?
(8aS,12aR)-2,3,9,10-tetramethoxy-5,6,8a,12a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 354.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,12aR)-2,3,9,10-tetramethoxy-5,6,8a,12a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 98047085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).