6-(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid

C22H27N2O6+ — CID 171114978

IUPAC6-(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC[N+]1(C2OC(C(=O)O)C(O)C(O)C2O)Cc2c(N)cccc2C(c2ccccc2)C1
InChIInChI=1S/C22H26N2O6/c1-24(21-19(27)17(25)18(26)20(30-21)22(28)29)10-14(12-6-3-2-4-7-12)13-8-5-9-16(23)15(13)11-24/h2-9,14,17-21,25-27H,10-11,23H2,1H3/p+1
InChIKeyLKXYDOOKCXCYMH-UHFFFAOYSA-O
MW415.47 g/mol
LogP0.25
Rot. Bonds3

About 6-(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid

6-(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171114978) has the molecular formula C22H27N2O6+ and a molecular weight of 415.47 g/mol. Its IUPAC name is 6-(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID171114978
Molecular FormulaC22H27N2O6+
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name6-(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC[N+]1(C2OC(C(=O)O)C(O)C(O)C2O)Cc2c(N)cccc2C(c2ccccc2)C1
InChIInChI=1S/C22H26N2O6/c1-24(21-19(27)17(25)18(26)20(30-21)22(28)29)10-14(12-6-3-2-4-7-12)13-8-5-9-16(23)15(13)11-24/h2-9,14,17-21,25-27H,10-11,23H2,1H3/p+1
InChIKeyLKXYDOOKCXCYMH-UHFFFAOYSA-O
XLogP0.25
TPSA133.24 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 50.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171114978) is 6-(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid is C[N+]1(C2OC(C(=O)O)C(O)C(O)C2O)Cc2c(N)cccc2C(c2ccccc2)C1.
What is the InChIKey of 6-(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is LKXYDOOKCXCYMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N2O6/c1-24(21-19(27)17(25)18(26)20(30-21)22(28)29)10-14(12-6-3-2-4-7-12)13-8-5-9-16(23)15(13)11-24/h2-9,14,17-21,25-27H,10-11,23H2,1H3/p+1.
What are the key properties of 6-(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 415.47 g/mol, XLogP of 0.25, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171114978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).