methyl 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carboxylate perchlorate

C23H24ClNO10 — CID 15323993

IUPACmethyl 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carboxylate perchlorate
SMILESCOC(=O)c1c2[n+](cc3cc(OC)c(OC)cc13)CCc1cc(OC)c(OC)cc1-2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H24NO6.ClHO4/c1-26-17-8-13-6-7-24-12-14-9-18(27-2)19(28-3)10-15(14)21(23(25)30-5)22(24)16(13)11-20(17)29-4;2-1(3,4)5/h8-12H,6-7H2,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyYSBXNICEUWTJJD-UHFFFAOYSA-M
MW509.90 g/mol
LogP-1.58
Rot. Bonds5

About methyl 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carboxylate perchlorate

methyl 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carboxylate perchlorate (PubChem CID 15323993) has the molecular formula C23H24ClNO10 and a molecular weight of 509.90 g/mol. Its IUPAC name is methyl 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carboxylate perchlorate.

Molecular Properties

Compound Namemethyl 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carboxylate perchlorate
PubChem CID15323993
Molecular FormulaC23H24ClNO10
Molecular Weight509.90 g/mol
Exact Mass509.11
IUPAC Namemethyl 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carboxylate perchlorate
SMILESCOC(=O)c1c2[n+](cc3cc(OC)c(OC)cc13)CCc1cc(OC)c(OC)cc1-2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H24NO6.ClHO4/c1-26-17-8-13-6-7-24-12-14-9-18(27-2)19(28-3)10-15(14)21(23(25)30-5)22(24)16(13)11-20(17)29-4;2-1(3,4)5/h8-12H,6-7H2,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyYSBXNICEUWTJJD-UHFFFAOYSA-M
XLogP-1.58
TPSA159.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.90
LogP ≤ 5-1.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carboxylate perchlorate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carboxylate perchlorate?
The IUPAC name of methyl 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carboxylate perchlorate (CID 15323993) is methyl 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carboxylate perchlorate.
What is the SMILES notation for methyl 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carboxylate perchlorate?
The canonical SMILES for methyl 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carboxylate perchlorate is COC(=O)c1c2[n+](cc3cc(OC)c(OC)cc13)CCc1cc(OC)c(OC)cc1-2.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of methyl 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carboxylate perchlorate?
The InChIKey is YSBXNICEUWTJJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24NO6.ClHO4/c1-26-17-8-13-6-7-24-12-14-9-18(27-2)19(28-3)10-15(14)21(23(25)30-5)22(24)16(13)11-20(17)29-4;2-1(3,4)5/h8-12H,6-7H2,1-5H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of methyl 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carboxylate perchlorate?
methyl 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carboxylate perchlorate has a molecular weight of 509.90 g/mol, XLogP of -1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carboxylate perchlorate is sourced from PubChem (CID 15323993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).