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

C28H27N2O7+ — CID 17139511

IUPAC2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone
SMILESCOc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C28H27N2O7/c1-34-25-10-5-18(14-26(25)35-2)13-23-22-16-28(37-4)27(36-3)15-20(22)11-12-29(23)17-24(31)19-6-8-21(9-7-19)30(32)33/h5-12,14-16H,13,17H2,1-4H3/q+1
InChIKeyUAZPZKWASOOQDI-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.54
Rot. Bonds10

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

2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone (PubChem CID 17139511) has the molecular formula C28H27N2O7+ and a molecular weight of 503.53 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone
PubChem CID17139511
Molecular FormulaC28H27N2O7+
Molecular Weight503.53 g/mol
Exact Mass503.18
IUPAC Name2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone
SMILESCOc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C28H27N2O7/c1-34-25-10-5-18(14-26(25)35-2)13-23-22-16-28(37-4)27(36-3)15-20(22)11-12-29(23)17-24(31)19-6-8-21(9-7-19)30(32)33/h5-12,14-16H,13,17H2,1-4H3/q+1
InChIKeyUAZPZKWASOOQDI-UHFFFAOYSA-N
XLogP4.54
TPSA101.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone
CID 17255920
1-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]propan-2-one
CID 2172724
2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 91880270
bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 142685893
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide
CID 23087634
methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate
CID 165436392
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate
CID 2862123
(3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
CID 9097020
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-nitrobenzamide
CID 55612063
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone (CID 17139511) is 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone is COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone?
The InChIKey is UAZPZKWASOOQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N2O7/c1-34-25-10-5-18(14-26(25)35-2)13-23-22-16-28(37-4)27(36-3)15-20(22)11-12-29(23)17-24(31)19-6-8-21(9-7-19)30(32)33/h5-12,14-16H,13,17H2,1-4H3/q+1.
What are the key properties of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone?
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone has a molecular weight of 503.53 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 17139511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).