1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium

C29H32N+ — CID 155638467

IUPAC1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium
SMILESCc1cc(-c2ccccc2)cc(-c2c3ccc(CC(C)(C)C)cc3cc[n+]2C)c1C
InChIInChI=1S/C29H32N/c1-20-16-25(23-10-8-7-9-11-23)18-27(21(20)2)28-26-13-12-22(19-29(3,4)5)17-24(26)14-15-30(28)6/h7-18H,19H2,1-6H3/q+1
InChIKeyZCIABKSYHZDHEY-UHFFFAOYSA-N
MW394.58 g/mol
LogP7.20
Rot. Bonds3

About 1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium

1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium (PubChem CID 155638467) has the molecular formula C29H32N+ and a molecular weight of 394.58 g/mol. Its IUPAC name is 1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium
PubChem CID155638467
Molecular FormulaC29H32N+
Molecular Weight394.58 g/mol
Exact Mass394.25
IUPAC Name1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium
SMILESCc1cc(-c2ccccc2)cc(-c2c3ccc(CC(C)(C)C)cc3cc[n+]2C)c1C
InChIInChI=1S/C29H32N/c1-20-16-25(23-10-8-7-9-11-23)18-27(21(20)2)28-26-13-12-22(19-29(3,4)5)17-24(26)14-15-30(28)6/h7-18H,19H2,1-6H3/q+1
InChIKeyZCIABKSYHZDHEY-UHFFFAOYSA-N
XLogP7.20
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 57.20
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

6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
CID 155639193
[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 155637585
[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane
CID 155637953
6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium
CID 155639065
3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 160742303
1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
CID 155638811
[1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-methyl-diphenylsilane
CID 155638176
triethyl-[2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155638144
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium
CID 166054849
3-deuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium;6-(2,2-dimethylpropyl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane
CID 157066707
6-(2,2-dimethylpropyl)-3,10,24-trimethyl-18-phenyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
CID 168732698
6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 153466881

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium?
The IUPAC name of 1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium (CID 155638467) is 1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium is Cc1cc(-c2ccccc2)cc(-c2c3ccc(CC(C)(C)C)cc3cc[n+]2C)c1C.
What is the InChIKey of 1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium?
The InChIKey is ZCIABKSYHZDHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N/c1-20-16-25(23-10-8-7-9-11-23)18-27(21(20)2)28-26-13-12-22(19-29(3,4)5)17-24(26)14-15-30(28)6/h7-18H,19H2,1-6H3/q+1.
What are the key properties of 1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium?
1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium has a molecular weight of 394.58 g/mol, XLogP of 7.20, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 155638467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).