(1S,4S)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4,8-diol

C13H20NO4+ — CID 7055332

IUPAC(1S,4S)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4,8-diol
SMILESCOc1cc2c(c(O)c1OC)[C@H](C)[NH+](C)C[C@H]2O
InChIInChI=1S/C13H19NO4/c1-7-11-8(9(15)6-14(7)2)5-10(17-3)13(18-4)12(11)16/h5,7,9,15-16H,6H2,1-4H3/p+1/t7-,9+/m0/s1
InChIKeyPNXVZPCYRRIPLQ-IONNQARKSA-O
MW254.31 g/mol
LogP0.03
Rot. Bonds2

About (1S,4S)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4,8-diol

(1S,4S)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4,8-diol (PubChem CID 7055332) has the molecular formula C13H20NO4+ and a molecular weight of 254.31 g/mol. Its IUPAC name is (1S,4S)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4,8-diol.

Molecular Properties

Compound Name(1S,4S)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4,8-diol
PubChem CID7055332
Molecular FormulaC13H20NO4+
Molecular Weight254.31 g/mol
Exact Mass254.14
IUPAC Name(1S,4S)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4,8-diol
SMILESCOc1cc2c(c(O)c1OC)[C@H](C)[NH+](C)C[C@H]2O
InChIInChI=1S/C13H19NO4/c1-7-11-8(9(15)6-14(7)2)5-10(17-3)13(18-4)12(11)16/h5,7,9,15-16H,6H2,1-4H3/p+1/t7-,9+/m0/s1
InChIKeyPNXVZPCYRRIPLQ-IONNQARKSA-O
XLogP0.03
TPSA63.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (1S,4S)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4,8-diol with MolForge

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Related Compounds

(1S)-9-methoxy-4-methyl-1,2,3,4-tetrahydrophenanthren-1-ol
CID 113305846
(1S)-4,5,13,14-tetramethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-6-ol
CID 7055115
(9R,10S)-4,14,15-trimethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,5,16-triol
CID 46832246
(9S,10S)-4,5,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,14-diol
CID 163059787
3-bromo-2-(2-hydroxypropan-2-yl)-5,6-dimethoxyphenol
CID 117470204
2,3-dimethoxy-5,6-dimethylphenol
CID 53405608
(2S,3R,11bS)-2,3-diethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol
CID 14138225
(1S,4S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol
CID 7055314
5-bromo-2,3-dimethoxy-6-pyrrolidin-2-ylphenol
CID 117486236
4-methoxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)naphthalen-1-ol
CID 53392135
1,2,3-trimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 62934715
2-amino-4,6,7-trimethoxy-2,3-dihydro-1H-inden-1-ol
CID 82159343

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4,8-diol?
The IUPAC name of (1S,4S)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4,8-diol (CID 7055332) is (1S,4S)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4,8-diol.
What is the SMILES notation for (1S,4S)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4,8-diol?
The canonical SMILES for (1S,4S)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4,8-diol is COc1cc2c(c(O)c1OC)[C@H](C)[NH+](C)C[C@H]2O.
What is the InChIKey of (1S,4S)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4,8-diol?
The InChIKey is PNXVZPCYRRIPLQ-IONNQARKSA-O. The full InChI is InChI=1S/C13H19NO4/c1-7-11-8(9(15)6-14(7)2)5-10(17-3)13(18-4)12(11)16/h5,7,9,15-16H,6H2,1-4H3/p+1/t7-,9+/m0/s1.
What are the key properties of (1S,4S)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4,8-diol?
(1S,4S)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4,8-diol has a molecular weight of 254.31 g/mol, XLogP of 0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4,8-diol is sourced from PubChem (CID 7055332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).