1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium

C18H17NO3 — CID 11000922

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium
SMILESCOc1ccc(Cc2c3ccccc3cc[n+]2[O-])cc1OC
InChIInChI=1S/C18H17NO3/c1-21-17-8-7-13(12-18(17)22-2)11-16-15-6-4-3-5-14(15)9-10-19(16)20/h3-10,12H,11H2,1-2H3
InChIKeyOMJFFTCTRKUNSR-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.08
Rot. Bonds4

About 1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium

1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium (PubChem CID 11000922) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium
PubChem CID11000922
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium
SMILESCOc1ccc(Cc2c3ccccc3cc[n+]2[O-])cc1OC
InChIInChI=1S/C18H17NO3/c1-21-17-8-7-13(12-18(17)22-2)11-16-15-6-4-3-5-14(15)9-10-19(16)20/h3-10,12H,11H2,1-2H3
InChIKeyOMJFFTCTRKUNSR-UHFFFAOYSA-N
XLogP3.08
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-[(2-oxidoisoquinolin-2-ium-1-yl)methyl]phenol
CID 86236012
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
1-methoxy-2-oxidoisoquinolin-2-ium
CID 154511636
9-[(3,4-dimethoxyphenyl)methyl]acridine;hydrochloride
CID 117068960
2-[(3,4-dimethoxyphenyl)methyl]isoquinolin-2-ium-1-carbonitrile
CID 5156634
1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]propan-2-one
CID 2172724
2-methoxy-1,6-bis[(2-methoxynaphthalen-1-yl)methyl]naphthalene
CID 139095345
2-[(3,4-dimethoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
CID 501090
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 18111559
2-(3,4-dimethoxyphenyl)-N-[(2-methoxynaphthalen-1-yl)methyl]ethanamine
CID 5158918
4-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1H-benzo[f]isoquinoline
CID 1393716
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone
CID 17139511

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium (CID 11000922) is 1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium is COc1ccc(Cc2c3ccccc3cc[n+]2[O-])cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium?
The InChIKey is OMJFFTCTRKUNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-21-17-8-7-13(12-18(17)22-2)11-16-15-6-4-3-5-14(15)9-10-19(16)20/h3-10,12H,11H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium?
1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium has a molecular weight of 295.34 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium is sourced from PubChem (CID 11000922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).