5-methoxy-8-(1-methylpyridin-1-ium-4-yl)-1,2,3,4-tetrahydroisoquinoline

C16H19N2O+ — CID 69448462

IUPAC5-methoxy-8-(1-methylpyridin-1-ium-4-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc(-c2cc[n+](C)cc2)c2c1CCNC2
InChIInChI=1S/C16H19N2O/c1-18-9-6-12(7-10-18)13-3-4-16(19-2)14-5-8-17-11-15(13)14/h3-4,6-7,9-10,17H,5,8,11H2,1-2H3/q+1
InChIKeyOXANDVLJKBMFMN-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.83
Rot. Bonds2

About 5-methoxy-8-(1-methylpyridin-1-ium-4-yl)-1,2,3,4-tetrahydroisoquinoline

5-methoxy-8-(1-methylpyridin-1-ium-4-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 69448462) has the molecular formula C16H19N2O+ and a molecular weight of 255.34 g/mol. Its IUPAC name is 5-methoxy-8-(1-methylpyridin-1-ium-4-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-methoxy-8-(1-methylpyridin-1-ium-4-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID69448462
Molecular FormulaC16H19N2O+
Molecular Weight255.34 g/mol
Exact Mass255.15
IUPAC Name5-methoxy-8-(1-methylpyridin-1-ium-4-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc(-c2cc[n+](C)cc2)c2c1CCNC2
InChIInChI=1S/C16H19N2O/c1-18-9-6-12(7-10-18)13-3-4-16(19-2)14-5-8-17-11-15(13)14/h3-4,6-7,9-10,17H,5,8,11H2,1-2H3/q+1
InChIKeyOXANDVLJKBMFMN-UHFFFAOYSA-N
XLogP1.83
TPSA25.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-methoxy-8-(1-methylpyridin-1-ium-4-yl)-1,2,3,4-tetrahydroisoquinoline with MolForge

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Launch Full Analysis

Related Compounds

5-methoxy-8-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 82583404
ethane;5-methoxy-8-methyl-1,2,3,4-tetrahydroisoquinoline
CID 145416816
8-methoxy-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinoline
CID 82582988
N-cyclopentyl-5-methoxy-1,2,3,4-tetrahydroisoquinolin-8-amine
CID 82582832
N,N-diethyl-8-methoxy-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 82582986
8-methoxy-N-phenyl-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 82583004
4-methoxy-5,6,7,8-tetrahydro-1,6-naphthyridine
CID 84716986
8-fluoro-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 84657900
6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-ol
CID 83875098
N,N-dimethyl-4-(5-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)aniline
CID 82583439
4-(7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-yl)-N,N-dimethylaniline
CID 82583473
5,8-dimethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 82495738

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-8-(1-methylpyridin-1-ium-4-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-methoxy-8-(1-methylpyridin-1-ium-4-yl)-1,2,3,4-tetrahydroisoquinoline (CID 69448462) is 5-methoxy-8-(1-methylpyridin-1-ium-4-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-methoxy-8-(1-methylpyridin-1-ium-4-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-methoxy-8-(1-methylpyridin-1-ium-4-yl)-1,2,3,4-tetrahydroisoquinoline is COc1ccc(-c2cc[n+](C)cc2)c2c1CCNC2.
What is the InChIKey of 5-methoxy-8-(1-methylpyridin-1-ium-4-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is OXANDVLJKBMFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N2O/c1-18-9-6-12(7-10-18)13-3-4-16(19-2)14-5-8-17-11-15(13)14/h3-4,6-7,9-10,17H,5,8,11H2,1-2H3/q+1.
What are the key properties of 5-methoxy-8-(1-methylpyridin-1-ium-4-yl)-1,2,3,4-tetrahydroisoquinoline?
5-methoxy-8-(1-methylpyridin-1-ium-4-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 255.34 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-8-(1-methylpyridin-1-ium-4-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 69448462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).