2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium

C24H28N+ — CID 155638766

IUPAC2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium
SMILESCc1cc2c(cc1-c1c3ccc(CC(C)C)cc3cc[n+]1C)CCC2
InChIInChI=1S/C24H28N/c1-16(2)12-18-8-9-22-21(14-18)10-11-25(4)24(22)23-15-20-7-5-6-19(20)13-17(23)3/h8-11,13-16H,5-7,12H2,1-4H3/q+1
InChIKeyAOIKQZPLAIKZNO-UHFFFAOYSA-N
MW330.50 g/mol
LogP5.33
Rot. Bonds3

About 2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium

2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium (PubChem CID 155638766) has the molecular formula C24H28N+ and a molecular weight of 330.50 g/mol. Its IUPAC name is 2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium.

Molecular Properties

Compound Name2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium
PubChem CID155638766
Molecular FormulaC24H28N+
Molecular Weight330.50 g/mol
Exact Mass330.22
IUPAC Name2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium
SMILESCc1cc2c(cc1-c1c3ccc(CC(C)C)cc3cc[n+]1C)CCC2
InChIInChI=1S/C24H28N/c1-16(2)12-18-8-9-22-21(14-18)10-11-25(4)24(22)23-15-20-7-5-6-19(20)13-17(23)3/h8-11,13-16H,5-7,12H2,1-4H3/q+1
InChIKeyAOIKQZPLAIKZNO-UHFFFAOYSA-N
XLogP5.33
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.50
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 153466981
2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
CID 171458982
2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium
CID 155638091
2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)-6-(2-methylpropyl)isoquinolin-2-ium
CID 160920902
2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638527
1,3,5-trimethyl-2,6-bis(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium
CID 140944337
1-methyl-5-(2-methylpropyl)-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium
CID 177074958
1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium;2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6-(2-methylpropyl)isoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 158426235
1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium
CID 158625991
4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium
CID 177075119
3,10,20-trimethyl-7,15-bis(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 164722054
3,10,20-trimethyl-6,15-bis(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 164723283

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium?
The IUPAC name of 2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium (CID 155638766) is 2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium.
What is the SMILES notation for 2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium?
The canonical SMILES for 2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium is Cc1cc2c(cc1-c1c3ccc(CC(C)C)cc3cc[n+]1C)CCC2.
What is the InChIKey of 2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium?
The InChIKey is AOIKQZPLAIKZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N/c1-16(2)12-18-8-9-22-21(14-18)10-11-25(4)24(22)23-15-20-7-5-6-19(20)13-17(23)3/h8-11,13-16H,5-7,12H2,1-4H3/q+1.
What are the key properties of 2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium?
2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium has a molecular weight of 330.50 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium is sourced from PubChem (CID 155638766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).