1-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium

C20H18ClN4O2+ — CID 11794196

IUPAC1-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium
SMILESCOc1cc2cc(C)[n+](-c3ncn[nH]3)c(-c3ccccc3Cl)c2cc1OC
InChIInChI=1S/C20H18ClN4O2/c1-12-8-13-9-17(26-2)18(27-3)10-15(13)19(14-6-4-5-7-16(14)21)25(12)20-22-11-23-24-20/h4-11H,1-3H3,(H,22,23,24)/q+1
InChIKeyMERURVAYPVNRNO-UHFFFAOYSA-N
MW381.84 g/mol
LogP3.88
Rot. Bonds4

About 1-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium

1-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium (PubChem CID 11794196) has the molecular formula C20H18ClN4O2+ and a molecular weight of 381.84 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium.

Molecular Properties

Compound Name1-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium
PubChem CID11794196
Molecular FormulaC20H18ClN4O2+
Molecular Weight381.84 g/mol
Exact Mass381.11
IUPAC Name1-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium
SMILESCOc1cc2cc(C)[n+](-c3ncn[nH]3)c(-c3ccccc3Cl)c2cc1OC
InChIInChI=1S/C20H18ClN4O2/c1-12-8-13-9-17(26-2)18(27-3)10-15(13)19(14-6-4-5-7-16(14)21)25(12)20-22-11-23-24-20/h4-11H,1-3H3,(H,22,23,24)/q+1
InChIKeyMERURVAYPVNRNO-UHFFFAOYSA-N
XLogP3.88
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(2-chlorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-N,N-bis(prop-2-enyl)-1H-1,2,4-triazol-3-amine
CID 10814433
2-[4-[5-[1-(2-chlorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]piperazin-1-yl]ethanol
CID 10815524
1-(2-chlorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline
CID 1351974
5-(2-chlorophenyl)-7-methyl-6-(2H-tetrazol-5-yl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 134913752
[3-[1-(4-fluorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1H-1,2,4-triazol-5-yl]-phenylazanide
CID 135406524
5-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1H-imidazole
CID 68946720
(Z)-N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]benzenecarboximidate
CID 134913406
1-[2,4-bis(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)imidazol-1-yl]-2,4-bis(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)imidazole
CID 14618329
8-chloro-2-(2-chlorophenyl)-3-methoxyquinoline;2,8-dichloro-3-methoxyquinoline
CID 160951827
3-(2-chlorophenyl)-4-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9174704
3-(3,4-dichlorophenyl)-6,7-dimethoxy-1-methylisoquinoline
CID 25165022
3-(2-chlorophenyl)-4,5-dimethoxybenzoic acid
CID 82039088

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium?
The IUPAC name of 1-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium (CID 11794196) is 1-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium.
What is the SMILES notation for 1-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium?
The canonical SMILES for 1-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium is COc1cc2cc(C)[n+](-c3ncn[nH]3)c(-c3ccccc3Cl)c2cc1OC.
What is the InChIKey of 1-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium?
The InChIKey is MERURVAYPVNRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN4O2/c1-12-8-13-9-17(26-2)18(27-3)10-15(13)19(14-6-4-5-7-16(14)21)25(12)20-22-11-23-24-20/h4-11H,1-3H3,(H,22,23,24)/q+1.
What are the key properties of 1-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium?
1-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium has a molecular weight of 381.84 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium is sourced from PubChem (CID 11794196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).