1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]propan-2-one

C23H26NO5+ — CID 2172724

IUPAC1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]propan-2-one
SMILESCOc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(C)=O)cc1OC
InChIInChI=1S/C23H26NO5/c1-15(25)14-24-9-8-17-12-22(28-4)23(29-5)13-18(17)19(24)10-16-6-7-20(26-2)21(11-16)27-3/h6-9,11-13H,10,14H2,1-5H3/q+1
InChIKeyWVHHTWAKXHTDGP-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.34
Rot. Bonds8

About 1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]propan-2-one

1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]propan-2-one (PubChem CID 2172724) has the molecular formula C23H26NO5+ and a molecular weight of 396.46 g/mol. Its IUPAC name is 1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]propan-2-one
PubChem CID2172724
Molecular FormulaC23H26NO5+
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]propan-2-one
SMILESCOc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(C)=O)cc1OC
InChIInChI=1S/C23H26NO5/c1-15(25)14-24-9-8-17-12-22(28-4)23(29-5)13-18(17)19(24)10-16-6-7-20(26-2)21(11-16)27-3/h6-9,11-13H,10,14H2,1-5H3/q+1
InChIKeyWVHHTWAKXHTDGP-UHFFFAOYSA-N
XLogP3.34
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone
CID 17139511
1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium
CID 11000922
1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid
CID 54576314
2-[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]acetic acid
CID 1209089
2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-propylisoquinolin-2-ium chloride
CID 68913417
N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxamide
CID 101255865
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-8-ol
CID 174897371
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate
CID 68913230
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]propan-2-one?
The IUPAC name of 1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]propan-2-one (CID 2172724) is 1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]propan-2-one?
The canonical SMILES for 1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]propan-2-one is COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(C)=O)cc1OC.
What is the InChIKey of 1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]propan-2-one?
The InChIKey is WVHHTWAKXHTDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26NO5/c1-15(25)14-24-9-8-17-12-22(28-4)23(29-5)13-18(17)19(24)10-16-6-7-20(26-2)21(11-16)27-3/h6-9,11-13H,10,14H2,1-5H3/q+1.
What are the key properties of 1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]propan-2-one?
1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]propan-2-one has a molecular weight of 396.46 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]propan-2-one is sourced from PubChem (CID 2172724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).