6-(cyclopentylmethyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)-7-(2-methylpropyl)quinazolin-3-ium;bis(2-methyl-6-propyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium);bis(2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium)

C137H159F6N7+6 — CID 159646677

IUPAC6-(cyclopentylmethyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)-7-(2-methylpropyl)quinazolin-3-ium;bis(2-methyl-6-propyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium);bis(2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium)
SMILESCCCc1ccc2c(-c3cc(C)cc(C)c3C)[n+](C)ccc2c1.CCCc1ccc2c(-c3cc(C)cc(C)c3C)[n+](C)ccc2c1.Cc1cc(C)c(C)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3cc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3cc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccc(CC4CCCC4)cc3cc[n+]2C)c1.Cc1ccccc1-c1c2ccc(CC(C)C)cc2nc[n+]1C
InChIInChI=1S/C25H30N.2C24H27F3N.2C22H26N.C20H23N2/c1-17-13-18(2)19(3)24(14-17)25-23-10-9-21(15-20-7-5-6-8-20)16-22(23)11-12-26(25)4;2*1-15-11-16(2)17(3)21(12-15)22-20-8-7-18(13-19(20)9-10-28(22)6)14-23(4,5)24(25,26)27;2*1-6-7-18-8-9-20-19(14-18)10-11-23(5)22(20)21-13-15(2)12-16(3)17(21)4;1-14(2)11-16-9-10-18-19(12-16)21-13-22(4)20(18)17-8-6-5-7-15(17)3/h9-14,16,20H,5-8,15H2,1-4H3;2*7-13H,14H2,1-6H3;2*8-14H,6-7H2,1-5H3;5-10,12-14H,11H2,1-4H3/q6*+1
InChIKeyZGCRFBWLTKSHGG-UHFFFAOYSA-N
MW2017.82 g/mol
LogP33.42
Rot. Bonds18

About 6-(cyclopentylmethyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)-7-(2-methylpropyl)quinazolin-3-ium;bis(2-methyl-6-propyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium);bis(2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium)

6-(cyclopentylmethyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)-7-(2-methylpropyl)quinazolin-3-ium;bis(2-methyl-6-propyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium);bis(2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium) (PubChem CID 159646677) has the molecular formula C137H159F6N7+6 and a molecular weight of 2017.82 g/mol. Its IUPAC name is 6-(cyclopentylmethyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)-7-(2-methylpropyl)quinazolin-3-ium;bis(2-methyl-6-propyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium);bis(2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium).

Molecular Properties

Compound Name6-(cyclopentylmethyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)-7-(2-methylpropyl)quinazolin-3-ium;bis(2-methyl-6-propyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium);bis(2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium)
PubChem CID159646677
Molecular FormulaC137H159F6N7+6
Molecular Weight2017.82 g/mol
Exact Mass2016.25
IUPAC Name6-(cyclopentylmethyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)-7-(2-methylpropyl)quinazolin-3-ium;bis(2-methyl-6-propyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium);bis(2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium)
SMILESCCCc1ccc2c(-c3cc(C)cc(C)c3C)[n+](C)ccc2c1.CCCc1ccc2c(-c3cc(C)cc(C)c3C)[n+](C)ccc2c1.Cc1cc(C)c(C)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3cc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3cc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccc(CC4CCCC4)cc3cc[n+]2C)c1.Cc1ccccc1-c1c2ccc(CC(C)C)cc2nc[n+]1C
InChIInChI=1S/C25H30N.2C24H27F3N.2C22H26N.C20H23N2/c1-17-13-18(2)19(3)24(14-17)25-23-10-9-21(15-20-7-5-6-8-20)16-22(23)11-12-26(25)4;2*1-15-11-16(2)17(3)21(12-15)22-20-8-7-18(13-19(20)9-10-28(22)6)14-23(4,5)24(25,26)27;2*1-6-7-18-8-9-20-19(14-18)10-11-23(5)22(20)21-13-15(2)12-16(3)17(21)4;1-14(2)11-16-9-10-18-19(12-16)21-13-22(4)20(18)17-8-6-5-7-15(17)3/h9-14,16,20H,5-8,15H2,1-4H3;2*7-13H,14H2,1-6H3;2*8-14H,6-7H2,1-5H3;5-10,12-14H,11H2,1-4H3/q6*+1
InChIKeyZGCRFBWLTKSHGG-UHFFFAOYSA-N
XLogP33.42
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms150
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002017.82
LogP ≤ 533.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-(cyclopentylmethyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)-7-(2-methylpropyl)quinazolin-3-ium;bis(2-methyl-6-propyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium);bis(2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-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

6-Methyl-N5-(3-(pyrimidin-4-yl)pyridin-2-yl)-N1-(3-(trifluoromethyl)phenyl)isoquinoline-1,5-diamine
CID 16214904
4-(1-(7-Fluoro-3-methyl-2-(2-pyridinyl)-4-quinolinyl)-3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-6-methyl-2-pyrimidinamine
CID 50938829
4-(1-(7-Fluoro-3-methyl-2-(2-pyridinyl)-4-quinolinyl)-3,3-dimethyl-2,3-dihydro-1h-indol-6-yl)-2-pyrimidinamine
CID 50939081
N-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 51030643
US10167270, Example 17
CID 124168021
7,18-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;methyl sulfate
CID 168269041
7,18-Bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
CID 139091739
7,18-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;tetrakis(trifluoromethanesulfonate)
CID 139184535
7,18-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrapyridin-3-yl-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;oxolane
CID 139184536
N-methyl-1-[2-(3-methylphenyl)pyrimidin-5-yl]-N-(quinolin-5-ylmethyl)methanamine
CID 46987605
4-methyl-N-[4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]-8,9-dihydro-7H-cyclopenta[h]quinazolin-2-amine
CID 172463233
4-methyl-N-[4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-2-amine
CID 172466301

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopentylmethyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)-7-(2-methylpropyl)quinazolin-3-ium;bis(2-methyl-6-propyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium);bis(2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium)?
The IUPAC name of 6-(cyclopentylmethyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)-7-(2-methylpropyl)quinazolin-3-ium;bis(2-methyl-6-propyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium);bis(2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium) (CID 159646677) is 6-(cyclopentylmethyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)-7-(2-methylpropyl)quinazolin-3-ium;bis(2-methyl-6-propyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium);bis(2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium).
What is the SMILES notation for 6-(cyclopentylmethyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)-7-(2-methylpropyl)quinazolin-3-ium;bis(2-methyl-6-propyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium);bis(2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium)?
The canonical SMILES for 6-(cyclopentylmethyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)-7-(2-methylpropyl)quinazolin-3-ium;bis(2-methyl-6-propyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium);bis(2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium) is CCCc1ccc2c(-c3cc(C)cc(C)c3C)[n+](C)ccc2c1.CCCc1ccc2c(-c3cc(C)cc(C)c3C)[n+](C)ccc2c1.Cc1cc(C)c(C)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3cc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3cc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccc(CC4CCCC4)cc3cc[n+]2C)c1.Cc1ccccc1-c1c2ccc(CC(C)C)cc2nc[n+]1C.
What is the InChIKey of 6-(cyclopentylmethyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)-7-(2-methylpropyl)quinazolin-3-ium;bis(2-methyl-6-propyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium);bis(2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium)?
The InChIKey is ZGCRFBWLTKSHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N.2C24H27F3N.2C22H26N.C20H23N2/c1-17-13-18(2)19(3)24(14-17)25-23-10-9-21(15-20-7-5-6-8-20)16-22(23)11-12-26(25)4;2*1-15-11-16(2)17(3)21(12-15)22-20-8-7-18(13-19(20)9-10-28(22)6)14-23(4,5)24(25,26)27;2*1-6-7-18-8-9-20-19(14-18)10-11-23(5)22(20)21-13-15(2)12-16(3)17(21)4;1-14(2)11-16-9-10-18-19(12-16)21-13-22(4)20(18)17-8-6-5-7-15(17)3/h9-14,16,20H,5-8,15H2,1-4H3;2*7-13H,14H2,1-6H3;2*8-14H,6-7H2,1-5H3;5-10,12-14H,11H2,1-4H3/q6*+1.
What are the key properties of 6-(cyclopentylmethyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)-7-(2-methylpropyl)quinazolin-3-ium;bis(2-methyl-6-propyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium);bis(2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium)?
6-(cyclopentylmethyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)-7-(2-methylpropyl)quinazolin-3-ium;bis(2-methyl-6-propyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium);bis(2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium) has a molecular weight of 2017.82 g/mol, XLogP of 33.42, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopentylmethyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)-7-(2-methylpropyl)quinazolin-3-ium;bis(2-methyl-6-propyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium);bis(2-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium) is sourced from PubChem (CID 159646677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).