6,7-dimethoxy-3-methyl-2-(3-nitrophenyl)-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride

C27H27ClN2O4 — CID 11397441

IUPAC6,7-dimethoxy-3-methyl-2-(3-nitrophenyl)-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride
SMILESCOc1cc2cc(C)[n+](-c3cccc([N+](=O)[O-])c3)c(-c3ccc(C(C)C)cc3)c2cc1OC.[Cl-]
InChIInChI=1S/C27H27N2O4.ClH/c1-17(2)19-9-11-20(12-10-19)27-24-16-26(33-5)25(32-4)14-21(24)13-18(3)28(27)22-7-6-8-23(15-22)29(30)31;/h6-17H,1-5H3;1H/q+1;/p-1
InChIKeyIUBKYTWZSMYJIM-UHFFFAOYSA-M
MW478.98 g/mol
LogP3.14
Rot. Bonds6

About 6,7-dimethoxy-3-methyl-2-(3-nitrophenyl)-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride

6,7-dimethoxy-3-methyl-2-(3-nitrophenyl)-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride (PubChem CID 11397441) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is 6,7-dimethoxy-3-methyl-2-(3-nitrophenyl)-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride.

Molecular Properties

Compound Name6,7-dimethoxy-3-methyl-2-(3-nitrophenyl)-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride
PubChem CID11397441
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC Name6,7-dimethoxy-3-methyl-2-(3-nitrophenyl)-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride
SMILESCOc1cc2cc(C)[n+](-c3cccc([N+](=O)[O-])c3)c(-c3ccc(C(C)C)cc3)c2cc1OC.[Cl-]
InChIInChI=1S/C27H27N2O4.ClH/c1-17(2)19-9-11-20(12-10-19)27-24-16-26(33-5)25(32-4)14-21(24)13-18(3)28(27)22-7-6-8-23(15-22)29(30)31;/h6-17H,1-5H3;1H/q+1;/p-1
InChIKeyIUBKYTWZSMYJIM-UHFFFAOYSA-M
XLogP3.14
TPSA65.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'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

4-methoxy-1,3-dimethyl-2-(3-nitrophenyl)cyclohepta[c]pyrrol-2-ium-8-ol
CID 6995790
2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium
CID 10791729
6,7-dimethoxy-2-methyl-3-(3-nitrophenyl)isoquinolin-2-ium chloride
CID 68730231
6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isochromenylium
CID 14502433
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132592351
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-methyl-2-[(3-nitrophenyl)methoxy]-4-propan-2-ylbenzene
CID 78906355
(4Z)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668596
N-(2-methoxy-4-nitrophenyl)-4-propan-2-ylbenzenesulfonamide
CID 22774306
1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene
CID 9356044

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-methyl-2-(3-nitrophenyl)-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride?
The IUPAC name of 6,7-dimethoxy-3-methyl-2-(3-nitrophenyl)-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride (CID 11397441) is 6,7-dimethoxy-3-methyl-2-(3-nitrophenyl)-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride.
What is the SMILES notation for 6,7-dimethoxy-3-methyl-2-(3-nitrophenyl)-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride?
The canonical SMILES for 6,7-dimethoxy-3-methyl-2-(3-nitrophenyl)-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride is COc1cc2cc(C)[n+](-c3cccc([N+](=O)[O-])c3)c(-c3ccc(C(C)C)cc3)c2cc1OC.[Cl-].
What is the InChIKey of 6,7-dimethoxy-3-methyl-2-(3-nitrophenyl)-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride?
The InChIKey is IUBKYTWZSMYJIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27N2O4.ClH/c1-17(2)19-9-11-20(12-10-19)27-24-16-26(33-5)25(32-4)14-21(24)13-18(3)28(27)22-7-6-8-23(15-22)29(30)31;/h6-17H,1-5H3;1H/q+1;/p-1.
What are the key properties of 6,7-dimethoxy-3-methyl-2-(3-nitrophenyl)-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride?
6,7-dimethoxy-3-methyl-2-(3-nitrophenyl)-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride has a molecular weight of 478.98 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-methyl-2-(3-nitrophenyl)-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride is sourced from PubChem (CID 11397441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).