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

C22H27N2O7+ — CID 171114979

IUPAC6-[(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC[N+]1(OC2OC(C(=O)O)C(O)C(O)C2O)Cc2c(N)cccc2C(c2ccccc2)C1
InChIInChI=1S/C22H26N2O7/c1-24(31-22-19(27)17(25)18(26)20(30-22)21(28)29)10-14(12-6-3-2-4-7-12)13-8-5-9-16(23)15(13)11-24/h2-9,14,17-20,22,25-27H,10-11,23H2,1H3/p+1
InChIKeyXTVONLGWQOZWJK-UHFFFAOYSA-O
MW431.47 g/mol
LogP0.18
Rot. Bonds4

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

6-[(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171114979) has the molecular formula C22H27N2O7+ and a molecular weight of 431.47 g/mol. Its IUPAC name is 6-[(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)oxy]-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)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID171114979
Molecular FormulaC22H27N2O7+
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name6-[(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC[N+]1(OC2OC(C(=O)O)C(O)C(O)C2O)Cc2c(N)cccc2C(c2ccccc2)C1
InChIInChI=1S/C22H26N2O7/c1-24(31-22-19(27)17(25)18(26)20(30-22)21(28)29)10-14(12-6-3-2-4-7-12)13-8-5-9-16(23)15(13)11-24/h2-9,14,17-20,22,25-27H,10-11,23H2,1H3/p+1
InChIKeyXTVONLGWQOZWJK-UHFFFAOYSA-O
XLogP0.18
TPSA142.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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)oxy]-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)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171114979) is 6-[(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)oxy]-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)oxy]-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)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C[N+]1(OC2OC(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)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is XTVONLGWQOZWJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N2O7/c1-24(31-22-19(27)17(25)18(26)20(30-22)21(28)29)10-14(12-6-3-2-4-7-12)13-8-5-9-16(23)15(13)11-24/h2-9,14,17-20,22,25-27H,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)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 431.47 g/mol, XLogP of 0.18, 4 rotatable bonds, 5 hydrogen bond donors, and 7 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)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171114979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).