3-(5-tert-butyl-2,3-dimethylphenyl)-2,4-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium

C27H36N+ — CID 176592435

IUPAC3-(5-tert-butyl-2,3-dimethylphenyl)-2,4-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium
SMILESCc1cc(C(C)(C)C)cc(-c2c(C)c3cc(CC(C)C)ccc3c[n+]2C)c1C
InChIInChI=1S/C27H36N/c1-17(2)12-21-10-11-22-16-28(9)26(20(5)24(22)14-21)25-15-23(27(6,7)8)13-18(3)19(25)4/h10-11,13-17H,12H2,1-9H3/q+1
InChIKeyNXMXLROECSIWDG-UHFFFAOYSA-N
MW374.59 g/mol
LogP6.75
Rot. Bonds3

About 3-(5-tert-butyl-2,3-dimethylphenyl)-2,4-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium

3-(5-tert-butyl-2,3-dimethylphenyl)-2,4-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium (PubChem CID 176592435) has the molecular formula C27H36N+ and a molecular weight of 374.59 g/mol. Its IUPAC name is 3-(5-tert-butyl-2,3-dimethylphenyl)-2,4-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium.

Molecular Properties

Compound Name3-(5-tert-butyl-2,3-dimethylphenyl)-2,4-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium
PubChem CID176592435
Molecular FormulaC27H36N+
Molecular Weight374.59 g/mol
Exact Mass374.28
IUPAC Name3-(5-tert-butyl-2,3-dimethylphenyl)-2,4-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium
SMILESCc1cc(C(C)(C)C)cc(-c2c(C)c3cc(CC(C)C)ccc3c[n+]2C)c1C
InChIInChI=1S/C27H36N/c1-17(2)12-21-10-11-22-16-28(9)26(20(5)24(22)14-21)25-15-23(27(6,7)8)13-18(3)19(25)4/h10-11,13-17H,12H2,1-9H3/q+1
InChIKeyNXMXLROECSIWDG-UHFFFAOYSA-N
XLogP6.75
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 56.75
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

2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 176592527
3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 158128322
3-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-4-(5-propan-2-ylpyrimidin-2-yl)isoquinolin-2-ium
CID 166054424
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
1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium;3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 158128318
1,3-ditert-butyl-5-(2-methylpropyl)benzene;2-(2-methylpropyl)naphthalene
CID 159258781
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
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium
CID 166054849
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-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
1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium
CID 158952542

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2,3-dimethylphenyl)-2,4-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium?
The IUPAC name of 3-(5-tert-butyl-2,3-dimethylphenyl)-2,4-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium (CID 176592435) is 3-(5-tert-butyl-2,3-dimethylphenyl)-2,4-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium.
What is the SMILES notation for 3-(5-tert-butyl-2,3-dimethylphenyl)-2,4-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium?
The canonical SMILES for 3-(5-tert-butyl-2,3-dimethylphenyl)-2,4-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium is Cc1cc(C(C)(C)C)cc(-c2c(C)c3cc(CC(C)C)ccc3c[n+]2C)c1C.
What is the InChIKey of 3-(5-tert-butyl-2,3-dimethylphenyl)-2,4-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium?
The InChIKey is NXMXLROECSIWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N/c1-17(2)12-21-10-11-22-16-28(9)26(20(5)24(22)14-21)25-15-23(27(6,7)8)13-18(3)19(25)4/h10-11,13-17H,12H2,1-9H3/q+1.
What are the key properties of 3-(5-tert-butyl-2,3-dimethylphenyl)-2,4-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium?
3-(5-tert-butyl-2,3-dimethylphenyl)-2,4-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium has a molecular weight of 374.59 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2,3-dimethylphenyl)-2,4-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium is sourced from PubChem (CID 176592435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).