2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium

C24H30N+ — CID 176592527

IUPAC2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
SMILESCc1cc(C)c(C)c(-c2c(C)c3cc(CC(C)C)ccc3c[n+]2C)c1
InChIInChI=1S/C24H30N/c1-15(2)10-20-8-9-21-14-25(7)24(19(6)22(21)13-20)23-12-16(3)11-17(4)18(23)5/h8-9,11-15H,10H2,1-7H3/q+1
InChIKeyBHUVOMURTQMIHQ-UHFFFAOYSA-N
MW332.51 g/mol
LogP5.76
Rot. Bonds3

About 2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium

2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium (PubChem CID 176592527) has the molecular formula C24H30N+ and a molecular weight of 332.51 g/mol. Its IUPAC name is 2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
PubChem CID176592527
Molecular FormulaC24H30N+
Molecular Weight332.51 g/mol
Exact Mass332.24
IUPAC Name2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
SMILESCc1cc(C)c(C)c(-c2c(C)c3cc(CC(C)C)ccc3c[n+]2C)c1
InChIInChI=1S/C24H30N/c1-15(2)10-20-8-9-21-14-25(7)24(19(6)22(21)13-20)23-12-16(3)11-17(4)18(23)5/h8-9,11-15H,10H2,1-7H3/q+1
InChIKeyBHUVOMURTQMIHQ-UHFFFAOYSA-N
XLogP5.76
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.51
LogP ≤ 55.76
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

3-(5-tert-butyl-2,3-dimethylphenyl)-2,4-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 176592435
2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
CID 171458982
3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 176592433
3-methyl-7-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-5-propan-2-yl-2-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-propan-2-yl-2-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-2-(2,3,5-trimethylphenyl)quinazolin-3-ium
CID 159415389
2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium
CID 159255688
6-(2-methylpropyl)-1-(2,3,5-trimethylphenyl)isoquinoline
CID 147107503
1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 153466981
2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 123915658
3,24-dimethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.05,14.08,13.021,25]pentacosa-1(24),2,4,6,8(13),9,11,14,17,19,21(25),22-dodecaene
CID 166053996
8-(cyclopentylmethyl)-3,19,20-trimethyl-15-(2-methylpropyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053878
3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 160742303
3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 158128322

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
The IUPAC name of 2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium (CID 176592527) is 2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium.
What is the SMILES notation for 2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
The canonical SMILES for 2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium is Cc1cc(C)c(C)c(-c2c(C)c3cc(CC(C)C)ccc3c[n+]2C)c1.
What is the InChIKey of 2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
The InChIKey is BHUVOMURTQMIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N/c1-15(2)10-20-8-9-21-14-25(7)24(19(6)22(21)13-20)23-12-16(3)11-17(4)18(23)5/h8-9,11-15H,10H2,1-7H3/q+1.
What are the key properties of 2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium has a molecular weight of 332.51 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 176592527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).