6,7-dimethoxy-2-[(1R)-1-phenylethyl]isoquinolin-2-ium

C19H20NO2+ — CID 10544364

IUPAC6,7-dimethoxy-2-[(1R)-1-phenylethyl]isoquinolin-2-ium
SMILESCOc1cc2cc[n+]([C@H](C)c3ccccc3)cc2cc1OC
InChIInChI=1S/C19H20NO2/c1-14(15-7-5-4-6-8-15)20-10-9-16-11-18(21-2)19(22-3)12-17(16)13-20/h4-14H,1-3H3/q+1/t14-/m1/s1
InChIKeyXSSUEWOPQDYKHW-CQSZACIVSA-N
MW294.37 g/mol
LogP3.75
Rot. Bonds4

About 6,7-dimethoxy-2-[(1R)-1-phenylethyl]isoquinolin-2-ium

6,7-dimethoxy-2-[(1R)-1-phenylethyl]isoquinolin-2-ium (PubChem CID 10544364) has the molecular formula C19H20NO2+ and a molecular weight of 294.37 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[(1R)-1-phenylethyl]isoquinolin-2-ium.

Molecular Properties

Compound Name6,7-dimethoxy-2-[(1R)-1-phenylethyl]isoquinolin-2-ium
PubChem CID10544364
Molecular FormulaC19H20NO2+
Molecular Weight294.37 g/mol
Exact Mass294.15
IUPAC Name6,7-dimethoxy-2-[(1R)-1-phenylethyl]isoquinolin-2-ium
SMILESCOc1cc2cc[n+]([C@H](C)c3ccccc3)cc2cc1OC
InChIInChI=1S/C19H20NO2/c1-14(15-7-5-4-6-8-15)20-10-9-16-11-18(21-2)19(22-3)12-17(16)13-20/h4-14H,1-3H3/q+1/t14-/m1/s1
InChIKeyXSSUEWOPQDYKHW-CQSZACIVSA-N
XLogP3.75
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-methoxyphenyl)-2-(1-phenylethyl)isoquinolin-2-ium-7-yl]oxypropan-1-ol
CID 66885553
4-ethyl-1-(1-phenylethyl)pyridin-1-ium bromide
CID 160870946
(S)-(3,4-dimethoxyphenyl)-phenylmethanol
CID 7154230
1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid
CID 66602287
6,7-dimethoxy-3-methyl-2-phenylisoquinolin-2-ium
CID 12867730
1-[chloro(phenyl)methyl]-2,4,5-trimethoxybenzene
CID 61083307
6,7-dimethoxy-2-(naphthalen-1-ylmethyl)isoquinolin-2-ium chloride
CID 42998855
O-[(2-methoxyphenyl)-phenylmethyl]hydroxylamine
CID 155511362
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpropan-1-amine
CID 22026275
1-(4,5-dimethoxy-2-phenoxyphenyl)-4,5-dimethoxy-2-phenoxybenzene
CID 11419749
[4-(4-methoxyphenyl)phenyl]-phenylmethanol
CID 141264274
2-[2-(2-chlorophenoxy)ethyl]-6,7-dimethoxyisoquinolin-2-ium chloride
CID 42998857

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[(1R)-1-phenylethyl]isoquinolin-2-ium?
The IUPAC name of 6,7-dimethoxy-2-[(1R)-1-phenylethyl]isoquinolin-2-ium (CID 10544364) is 6,7-dimethoxy-2-[(1R)-1-phenylethyl]isoquinolin-2-ium.
What is the SMILES notation for 6,7-dimethoxy-2-[(1R)-1-phenylethyl]isoquinolin-2-ium?
The canonical SMILES for 6,7-dimethoxy-2-[(1R)-1-phenylethyl]isoquinolin-2-ium is COc1cc2cc[n+]([C@H](C)c3ccccc3)cc2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-[(1R)-1-phenylethyl]isoquinolin-2-ium?
The InChIKey is XSSUEWOPQDYKHW-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20NO2/c1-14(15-7-5-4-6-8-15)20-10-9-16-11-18(21-2)19(22-3)12-17(16)13-20/h4-14H,1-3H3/q+1/t14-/m1/s1.
What are the key properties of 6,7-dimethoxy-2-[(1R)-1-phenylethyl]isoquinolin-2-ium?
6,7-dimethoxy-2-[(1R)-1-phenylethyl]isoquinolin-2-ium has a molecular weight of 294.37 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[(1R)-1-phenylethyl]isoquinolin-2-ium is sourced from PubChem (CID 10544364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).