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

C26H27ClN5O2+ — CID 10814433

IUPAC5-[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
SMILESC=CCN(CC=C)c1n[nH]c(-[n+]2c(C)cc3cc(OC)c(OC)cc3c2-c2ccccc2Cl)n1
InChIInChI=1S/C26H27ClN5O2/c1-6-12-31(13-7-2)25-28-26(30-29-25)32-17(3)14-18-15-22(33-4)23(34-5)16-20(18)24(32)19-10-8-9-11-21(19)27/h6-11,14-16H,1-2,12-13H2,3-5H3,(H,28,29,30)/q+1
InChIKeyPSPJMMNTYOLKDB-UHFFFAOYSA-N
MW476.99 g/mol
LogP5.06
Rot. Bonds9

About 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

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 (PubChem CID 10814433) has the molecular formula C26H27ClN5O2+ and a molecular weight of 476.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID10814433
Molecular FormulaC26H27ClN5O2+
Molecular Weight476.99 g/mol
Exact Mass476.18
IUPAC Name5-[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
SMILESC=CCN(CC=C)c1n[nH]c(-[n+]2c(C)cc3cc(OC)c(OC)cc3c2-c2ccccc2Cl)n1
InChIInChI=1S/C26H27ClN5O2/c1-6-12-31(13-7-2)25-28-26(30-29-25)32-17(3)14-18-15-22(33-4)23(34-5)16-20(18)24(32)19-10-8-9-11-21(19)27/h6-11,14-16H,1-2,12-13H2,3-5H3,(H,28,29,30)/q+1
InChIKeyPSPJMMNTYOLKDB-UHFFFAOYSA-N
XLogP5.06
TPSA67.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.99
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium
CID 11794196
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
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
3-(2-chlorophenyl)-4-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9174704
1-(2-chlorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline
CID 1351974
2-methoxy-1-N,1-N-bis(prop-2-enyl)benzene-1,4-diamine
CID 155148654
3-(3,4-dichlorophenyl)-6,7-dimethoxy-1-methylisoquinoline
CID 25165022
1-ethenyl-6,7-dimethoxy-3-phenylisoquinoline
CID 134913602
3-(2-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 695720
N-prop-2-enyl-N-[(2,4,5-trimethoxyphenyl)methyl]aniline
CID 112799993
2-(3,4-dimethoxyphenyl)-N,N-bis(prop-2-enyl)quinoline-4-carboxamide
CID 3494981

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN(CC=C)c1n[nH]c(-[n+]2c(C)cc3cc(OC)c(OC)cc3c2-c2ccccc2Cl)n1.
What is the InChIKey of 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?
The InChIKey is PSPJMMNTYOLKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN5O2/c1-6-12-31(13-7-2)25-28-26(30-29-25)32-17(3)14-18-15-22(33-4)23(34-5)16-20(18)24(32)19-10-8-9-11-21(19)27/h6-11,14-16H,1-2,12-13H2,3-5H3,(H,28,29,30)/q+1.
What are the key properties of 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?
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 has a molecular weight of 476.99 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10814433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).