2-(3,5-diethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-(3,5-dimethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium;2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)isoquinolin-2-ium;2-methyl-1-(2-methyl-3,5-diphenoxyphenyl)isoquinolin-2-ium;1-methyl-2-(2-methyl-3,5-dipropoxyphenyl)quinolin-1-ium

C129H130N6O12+6 — CID 160520727

IUPAC2-(3,5-diethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-(3,5-dimethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium;2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)isoquinolin-2-ium;2-methyl-1-(2-methyl-3,5-diphenoxyphenyl)isoquinolin-2-ium;1-methyl-2-(2-methyl-3,5-dipropoxyphenyl)quinolin-1-ium
SMILESCCCOc1cc(OCCC)c(C)c(-c2ccc3ccccc3[n+]2C)c1.CCOc1cc(OCC)c(C)c(-c2ccc3ccccc3[n+]2C)c1.COc1cc(OC)c(C)c(-c2ccc3ccccc3[n+]2C)c1.Cc1c(Oc2ccccc2)cc(Oc2ccccc2)cc1-c1c2ccccc2cc[n+]1C.Cc1cc2c(cc1-c1c3ccccc3cc[n+]1C)OCCO2.Cc1cc2c(cc1-c1c3ccccc3cc[n+]1C)OCO2
InChIInChI=1S/C29H24NO2.C23H28NO2.C21H24NO2.C19H18NO2.C19H20NO2.C18H16NO2/c1-21-27(29-26-16-10-9-11-22(26)17-18-30(29)2)19-25(31-23-12-5-3-6-13-23)20-28(21)32-24-14-7-4-8-15-24;1-5-13-25-19-15-20(17(3)23(16-19)26-14-6-2)22-12-11-18-9-7-8-10-21(18)24(22)4;1-5-23-17-13-18(15(3)21(14-17)24-6-2)20-12-11-16-9-7-8-10-19(16)22(20)4;1-13-11-17-18(22-10-9-21-17)12-16(13)19-15-6-4-3-5-14(15)7-8-20(19)2;1-13-16(11-15(21-3)12-19(13)22-4)18-10-9-14-7-5-6-8-17(14)20(18)2;1-12-9-16-17(21-11-20-16)10-15(12)18-14-6-4-3-5-13(14)7-8-19(18)2/h3-20H,1-2H3;7-12,15-16H,5-6,13-14H2,1-4H3;7-14H,5-6H2,1-4H3;3-8,11-12H,9-10H2,1-2H3;5-12H,1-4H3;3-10H,11H2,1-2H3/q6*+1
InChIKeyRZGBZZDNNFCBBX-UHFFFAOYSA-N
MW1956.49 g/mol
LogP27.32
Rot. Bonds22

About 2-(3,5-diethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-(3,5-dimethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium;2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)isoquinolin-2-ium;2-methyl-1-(2-methyl-3,5-diphenoxyphenyl)isoquinolin-2-ium;1-methyl-2-(2-methyl-3,5-dipropoxyphenyl)quinolin-1-ium

2-(3,5-diethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-(3,5-dimethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium;2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)isoquinolin-2-ium;2-methyl-1-(2-methyl-3,5-diphenoxyphenyl)isoquinolin-2-ium;1-methyl-2-(2-methyl-3,5-dipropoxyphenyl)quinolin-1-ium (PubChem CID 160520727) has the molecular formula C129H130N6O12+6 and a molecular weight of 1956.49 g/mol. Its IUPAC name is 2-(3,5-diethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-(3,5-dimethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium;2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)isoquinolin-2-ium;2-methyl-1-(2-methyl-3,5-diphenoxyphenyl)isoquinolin-2-ium;1-methyl-2-(2-methyl-3,5-dipropoxyphenyl)quinolin-1-ium.

Molecular Properties

Compound Name2-(3,5-diethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-(3,5-dimethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium;2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)isoquinolin-2-ium;2-methyl-1-(2-methyl-3,5-diphenoxyphenyl)isoquinolin-2-ium;1-methyl-2-(2-methyl-3,5-dipropoxyphenyl)quinolin-1-ium
PubChem CID160520727
Molecular FormulaC129H130N6O12+6
Molecular Weight1956.49 g/mol
Exact Mass1954.97
IUPAC Name2-(3,5-diethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-(3,5-dimethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium;2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)isoquinolin-2-ium;2-methyl-1-(2-methyl-3,5-diphenoxyphenyl)isoquinolin-2-ium;1-methyl-2-(2-methyl-3,5-dipropoxyphenyl)quinolin-1-ium
SMILESCCCOc1cc(OCCC)c(C)c(-c2ccc3ccccc3[n+]2C)c1.CCOc1cc(OCC)c(C)c(-c2ccc3ccccc3[n+]2C)c1.COc1cc(OC)c(C)c(-c2ccc3ccccc3[n+]2C)c1.Cc1c(Oc2ccccc2)cc(Oc2ccccc2)cc1-c1c2ccccc2cc[n+]1C.Cc1cc2c(cc1-c1c3ccccc3cc[n+]1C)OCCO2.Cc1cc2c(cc1-c1c3ccccc3cc[n+]1C)OCO2
InChIInChI=1S/C29H24NO2.C23H28NO2.C21H24NO2.C19H18NO2.C19H20NO2.C18H16NO2/c1-21-27(29-26-16-10-9-11-22(26)17-18-30(29)2)19-25(31-23-12-5-3-6-13-23)20-28(21)32-24-14-7-4-8-15-24;1-5-13-25-19-15-20(17(3)23(16-19)26-14-6-2)22-12-11-18-9-7-8-10-21(18)24(22)4;1-5-23-17-13-18(15(3)21(14-17)24-6-2)20-12-11-16-9-7-8-10-19(16)22(20)4;1-13-11-17-18(22-10-9-21-17)12-16(13)19-15-6-4-3-5-14(15)7-8-20(19)2;1-13-16(11-15(21-3)12-19(13)22-4)18-10-9-14-7-5-6-8-17(14)20(18)2;1-12-9-16-17(21-11-20-16)10-15(12)18-14-6-4-3-5-13(14)7-8-19(18)2/h3-20H,1-2H3;7-12,15-16H,5-6,13-14H2,1-4H3;7-14H,5-6H2,1-4H3;3-8,11-12H,9-10H2,1-2H3;5-12H,1-4H3;3-10H,11H2,1-2H3/q6*+1
InChIKeyRZGBZZDNNFCBBX-UHFFFAOYSA-N
XLogP27.32
TPSA134.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001956.49
LogP ≤ 527.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(3,5-diethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-(3,5-dimethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium;2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)isoquinolin-2-ium;2-methyl-1-(2-methyl-3,5-diphenoxyphenyl)isoquinolin-2-ium;1-methyl-2-(2-methyl-3,5-dipropoxyphenyl)quinolin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Berberine sulfate anhydrous
CID 9424
1,3-Benzodioxolo[5,6-a]benzo[g]quinolizin-7-ium, 9-ethoxy-5,6-dihydro-10-methoxy-
CID 10790783
13-(4,4-Diphenylbutyl)-9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
CID 76336682
1,3-Benzodioxolo[5,6-a]benzo[g]quinolizin-7-ium, 9-(heptyloxy)-5,6-dihydro-10-methoxy-
CID 70681247
5-(3,4,5-Trimethoxyphenyl)-[1,3]dioxolo[4,5-g]isoquinoline
CID 221307
1,3-Benzodioxolo[5,6-a]benzo[g]quinolizin-7-ium, 5,6-dihydro-10-methoxy-9-(pentyloxy)-
CID 70687580
(3,17,18-Trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-19-yl)methanol
CID 101285910
Berberine sulfate trihydrate
CID 71587234
16,17-Dimethoxy-21-(3-pyridin-4-ylpropyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 146048117
(25S)-13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.08,12.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8(12),13,16(21),17,19,27(38),28,30,33,36-tetradecaene
CID 11614390
6,7,8-Trimethoxy-2-methyl-1-[[2-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630790
6,7,8-Trimethoxy-2-methyl-1-[[3-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630792

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-(3,5-dimethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium;2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)isoquinolin-2-ium;2-methyl-1-(2-methyl-3,5-diphenoxyphenyl)isoquinolin-2-ium;1-methyl-2-(2-methyl-3,5-dipropoxyphenyl)quinolin-1-ium?
The IUPAC name of 2-(3,5-diethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-(3,5-dimethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium;2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)isoquinolin-2-ium;2-methyl-1-(2-methyl-3,5-diphenoxyphenyl)isoquinolin-2-ium;1-methyl-2-(2-methyl-3,5-dipropoxyphenyl)quinolin-1-ium (CID 160520727) is 2-(3,5-diethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-(3,5-dimethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium;2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)isoquinolin-2-ium;2-methyl-1-(2-methyl-3,5-diphenoxyphenyl)isoquinolin-2-ium;1-methyl-2-(2-methyl-3,5-dipropoxyphenyl)quinolin-1-ium.
What is the SMILES notation for 2-(3,5-diethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-(3,5-dimethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium;2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)isoquinolin-2-ium;2-methyl-1-(2-methyl-3,5-diphenoxyphenyl)isoquinolin-2-ium;1-methyl-2-(2-methyl-3,5-dipropoxyphenyl)quinolin-1-ium?
The canonical SMILES for 2-(3,5-diethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-(3,5-dimethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium;2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)isoquinolin-2-ium;2-methyl-1-(2-methyl-3,5-diphenoxyphenyl)isoquinolin-2-ium;1-methyl-2-(2-methyl-3,5-dipropoxyphenyl)quinolin-1-ium is CCCOc1cc(OCCC)c(C)c(-c2ccc3ccccc3[n+]2C)c1.CCOc1cc(OCC)c(C)c(-c2ccc3ccccc3[n+]2C)c1.COc1cc(OC)c(C)c(-c2ccc3ccccc3[n+]2C)c1.Cc1c(Oc2ccccc2)cc(Oc2ccccc2)cc1-c1c2ccccc2cc[n+]1C.Cc1cc2c(cc1-c1c3ccccc3cc[n+]1C)OCCO2.Cc1cc2c(cc1-c1c3ccccc3cc[n+]1C)OCO2.
What is the InChIKey of 2-(3,5-diethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-(3,5-dimethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium;2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)isoquinolin-2-ium;2-methyl-1-(2-methyl-3,5-diphenoxyphenyl)isoquinolin-2-ium;1-methyl-2-(2-methyl-3,5-dipropoxyphenyl)quinolin-1-ium?
The InChIKey is RZGBZZDNNFCBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24NO2.C23H28NO2.C21H24NO2.C19H18NO2.C19H20NO2.C18H16NO2/c1-21-27(29-26-16-10-9-11-22(26)17-18-30(29)2)19-25(31-23-12-5-3-6-13-23)20-28(21)32-24-14-7-4-8-15-24;1-5-13-25-19-15-20(17(3)23(16-19)26-14-6-2)22-12-11-18-9-7-8-10-21(18)24(22)4;1-5-23-17-13-18(15(3)21(14-17)24-6-2)20-12-11-16-9-7-8-10-19(16)22(20)4;1-13-11-17-18(22-10-9-21-17)12-16(13)19-15-6-4-3-5-14(15)7-8-20(19)2;1-13-16(11-15(21-3)12-19(13)22-4)18-10-9-14-7-5-6-8-17(14)20(18)2;1-12-9-16-17(21-11-20-16)10-15(12)18-14-6-4-3-5-13(14)7-8-19(18)2/h3-20H,1-2H3;7-12,15-16H,5-6,13-14H2,1-4H3;7-14H,5-6H2,1-4H3;3-8,11-12H,9-10H2,1-2H3;5-12H,1-4H3;3-10H,11H2,1-2H3/q6*+1.
What are the key properties of 2-(3,5-diethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-(3,5-dimethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium;2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)isoquinolin-2-ium;2-methyl-1-(2-methyl-3,5-diphenoxyphenyl)isoquinolin-2-ium;1-methyl-2-(2-methyl-3,5-dipropoxyphenyl)quinolin-1-ium?
2-(3,5-diethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-(3,5-dimethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium;2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)isoquinolin-2-ium;2-methyl-1-(2-methyl-3,5-diphenoxyphenyl)isoquinolin-2-ium;1-methyl-2-(2-methyl-3,5-dipropoxyphenyl)quinolin-1-ium has a molecular weight of 1956.49 g/mol, XLogP of 27.32, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-(3,5-dimethoxy-2-methylphenyl)-1-methylquinolin-1-ium;2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium;2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)isoquinolin-2-ium;2-methyl-1-(2-methyl-3,5-diphenoxyphenyl)isoquinolin-2-ium;1-methyl-2-(2-methyl-3,5-dipropoxyphenyl)quinolin-1-ium is sourced from PubChem (CID 160520727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).