(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol

C18H22NO4+ — CID 3246432

IUPAC(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol
SMILESC[N+]1(C)CCc2cc(O)c(O)cc2[C@H]1Cc1ccc(O)c(O)c1
InChIInChI=1S/C18H21NO4/c1-19(2)6-5-12-9-17(22)18(23)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14H,5-7H2,1-2H3,(H3-,20,21,22,23)/p+1/t14-/m1/s1
InChIKeyGVPVDOISXSALCI-CQSZACIVSA-O
MW316.38 g/mol
LogP2.43
Rot. Bonds2

About (1R)-1-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol

(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol (PubChem CID 3246432) has the molecular formula C18H22NO4+ and a molecular weight of 316.38 g/mol. Its IUPAC name is (1R)-1-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol.

Molecular Properties

Compound Name(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol
PubChem CID3246432
Molecular FormulaC18H22NO4+
Molecular Weight316.38 g/mol
Exact Mass316.15
IUPAC Name(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol
SMILESC[N+]1(C)CCc2cc(O)c(O)cc2[C@H]1Cc1ccc(O)c(O)c1
InChIInChI=1S/C18H21NO4/c1-19(2)6-5-12-9-17(22)18(23)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14H,5-7H2,1-2H3,(H3-,20,21,22,23)/p+1/t14-/m1/s1
InChIKeyGVPVDOISXSALCI-CQSZACIVSA-O
XLogP2.43
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol?
The IUPAC name of (1R)-1-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol (CID 3246432) is (1R)-1-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol.
What is the SMILES notation for (1R)-1-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol?
The canonical SMILES for (1R)-1-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol is C[N+]1(C)CCc2cc(O)c(O)cc2[C@H]1Cc1ccc(O)c(O)c1.
What is the InChIKey of (1R)-1-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol?
The InChIKey is GVPVDOISXSALCI-CQSZACIVSA-O. The full InChI is InChI=1S/C18H21NO4/c1-19(2)6-5-12-9-17(22)18(23)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14H,5-7H2,1-2H3,(H3-,20,21,22,23)/p+1/t14-/m1/s1.
What are the key properties of (1R)-1-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol?
(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol has a molecular weight of 316.38 g/mol, XLogP of 2.43, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol is sourced from PubChem (CID 3246432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).