7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol;2,4,6-trinitrophenolate

C16H16N4O9 — CID 2752189

IUPAC7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol;2,4,6-trinitrophenolate
SMILESCOc1ccc2c(c1O)C[NH2+]CC2.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C10H13NO2.C6H3N3O7/c1-13-9-3-2-7-4-5-11-6-8(7)10(9)12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-3,11-12H,4-6H2,1H3;1-2,10H
InChIKeyCWYOREGFHVWTHR-UHFFFAOYSA-N
MW408.32 g/mol
LogP0.51
Rot. Bonds4

About 7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol;2,4,6-trinitrophenolate

7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol;2,4,6-trinitrophenolate (PubChem CID 2752189) has the molecular formula C16H16N4O9 and a molecular weight of 408.32 g/mol. Its IUPAC name is 7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol;2,4,6-trinitrophenolate.

Molecular Properties

Compound Name7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol;2,4,6-trinitrophenolate
PubChem CID2752189
Molecular FormulaC16H16N4O9
Molecular Weight408.32 g/mol
Exact Mass408.09
IUPAC Name7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol;2,4,6-trinitrophenolate
SMILESCOc1ccc2c(c1O)C[NH2+]CC2.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C10H13NO2.C6H3N3O7/c1-13-9-3-2-7-4-5-11-6-8(7)10(9)12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-3,11-12H,4-6H2,1H3;1-2,10H
InChIKeyCWYOREGFHVWTHR-UHFFFAOYSA-N
XLogP0.51
TPSA198.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
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CID 175684338
8-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
CID 7055361
piperidin-1-ium-4-carboxamide;2,4,6-trinitrophenolate
CID 139061033
6-methoxy-2-methyl-3-nitrophenol
CID 10058181
iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190
zinc;bis(2,4,6-trinitrophenolate);nonahydrate
CID 139060204
bis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate
CID 139198165
N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline
CID 3493756
N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline
CID 3703226
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol;2,4,6-trinitrophenolate?
The IUPAC name of 7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol;2,4,6-trinitrophenolate (CID 2752189) is 7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol;2,4,6-trinitrophenolate.
What is the SMILES notation for 7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol;2,4,6-trinitrophenolate?
The canonical SMILES for 7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol;2,4,6-trinitrophenolate is COc1ccc2c(c1O)C[NH2+]CC2.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol;2,4,6-trinitrophenolate?
The InChIKey is CWYOREGFHVWTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C6H3N3O7/c1-13-9-3-2-7-4-5-11-6-8(7)10(9)12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-3,11-12H,4-6H2,1H3;1-2,10H.
What are the key properties of 7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol;2,4,6-trinitrophenolate?
7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol;2,4,6-trinitrophenolate has a molecular weight of 408.32 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol;2,4,6-trinitrophenolate is sourced from PubChem (CID 2752189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).