5-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;7-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium

C90H102N4+4 — CID 162226682

IUPAC5-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;7-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
SMILESCc1cc(C)c(C)c(-c2c3cc(C4CCCC4)ccc3cc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccc(C4CCCC4)cc3cc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3cccc(C4CCCC4)c3cc[n+]2C)c1.Cc1ccccc1-c1c2ccccc2cc(C)[n+]1C
InChIInChI=1S/3C24H28N.C18H18N/c1-16-14-17(2)18(3)23(15-16)24-22-11-7-10-20(19-8-5-6-9-19)21(22)12-13-25(24)4;1-16-13-17(2)18(3)23(14-16)24-22-10-9-20(19-7-5-6-8-19)15-21(22)11-12-25(24)4;1-16-13-17(2)18(3)22(14-16)24-23-15-21(19-7-5-6-8-19)10-9-20(23)11-12-25(24)4;1-13-8-4-6-10-16(13)18-17-11-7-5-9-15(17)12-14(2)19(18)3/h7,10-15,19H,5-6,8-9H2,1-4H3;2*9-15,19H,5-8H2,1-4H3;4-12H,1-3H3/q4*+1
InChIKeyYAWIPVGJCMLLEF-UHFFFAOYSA-N
MW1239.83 g/mol
LogP21.69
Rot. Bonds7

About 5-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;7-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium

5-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;7-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium (PubChem CID 162226682) has the molecular formula C90H102N4+4 and a molecular weight of 1239.83 g/mol. Its IUPAC name is 5-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;7-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name5-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;7-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
PubChem CID162226682
Molecular FormulaC90H102N4+4
Molecular Weight1239.83 g/mol
Exact Mass1238.81
IUPAC Name5-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;7-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
SMILESCc1cc(C)c(C)c(-c2c3cc(C4CCCC4)ccc3cc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccc(C4CCCC4)cc3cc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3cccc(C4CCCC4)c3cc[n+]2C)c1.Cc1ccccc1-c1c2ccccc2cc(C)[n+]1C
InChIInChI=1S/3C24H28N.C18H18N/c1-16-14-17(2)18(3)23(15-16)24-22-11-7-10-20(19-8-5-6-9-19)21(22)12-13-25(24)4;1-16-13-17(2)18(3)23(14-16)24-22-10-9-20(19-7-5-6-8-19)15-21(22)11-12-25(24)4;1-16-13-17(2)18(3)22(14-16)24-23-15-21(19-7-5-6-8-19)10-9-20(23)11-12-25(24)4;1-13-8-4-6-10-16(13)18-17-11-7-5-9-15(17)12-14(2)19(18)3/h7,10-15,19H,5-6,8-9H2,1-4H3;2*9-15,19H,5-8H2,1-4H3;4-12H,1-3H3/q4*+1
InChIKeyYAWIPVGJCMLLEF-UHFFFAOYSA-N
XLogP21.69
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.83
LogP ≤ 521.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;7-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium with MolForge

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Related Compounds

2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;2,5-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;2,7-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 159891577
2-methyl-7-[3-[[7-[[3-methyl-1-(2-methylphenyl)isoquinolin-2-ium-2-yl]methyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]cyclopentyl]-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 170384612
2-cyclopentyl-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
CID 171459340
6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638520
6-cyclohexyl-1-(5-cyclohexyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium;6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-cyclohexyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-cyclohexyl-2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium
CID 159379464
5-cyclohexyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 140871484
6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 167346758
1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium
CID 158878234
4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium
CID 159812092
6-cyclopentyl-1-(3,5-diethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium;6-cyclopentyl-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium;6-cyclopentyl-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium;6-cyclopentyl-2,3-dimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158411713
6-(14-hexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4,7,9,12(17),13,15,18,20,22-decaenyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 157061922
6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638889

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;7-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium?
The IUPAC name of 5-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;7-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium (CID 162226682) is 5-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;7-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium.
What is the SMILES notation for 5-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;7-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium?
The canonical SMILES for 5-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;7-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium is Cc1cc(C)c(C)c(-c2c3cc(C4CCCC4)ccc3cc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccc(C4CCCC4)cc3cc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3cccc(C4CCCC4)c3cc[n+]2C)c1.Cc1ccccc1-c1c2ccccc2cc(C)[n+]1C.
What is the InChIKey of 5-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;7-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium?
The InChIKey is YAWIPVGJCMLLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H28N.C18H18N/c1-16-14-17(2)18(3)23(15-16)24-22-11-7-10-20(19-8-5-6-9-19)21(22)12-13-25(24)4;1-16-13-17(2)18(3)23(14-16)24-22-10-9-20(19-7-5-6-8-19)15-21(22)11-12-25(24)4;1-16-13-17(2)18(3)22(14-16)24-23-15-21(19-7-5-6-8-19)10-9-20(23)11-12-25(24)4;1-13-8-4-6-10-16(13)18-17-11-7-5-9-15(17)12-14(2)19(18)3/h7,10-15,19H,5-6,8-9H2,1-4H3;2*9-15,19H,5-8H2,1-4H3;4-12H,1-3H3/q4*+1.
What are the key properties of 5-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;7-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium?
5-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;7-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium has a molecular weight of 1239.83 g/mol, XLogP of 21.69, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;7-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 162226682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).