6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium

C28H30N+ — CID 155639193

IUPAC6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
SMILESCc1cc(-c2ccccc2)ccc1-c1c2ccc(CC(C)(C)C)cc2cc[n+]1C
InChIInChI=1S/C28H30N/c1-20-17-23(22-9-7-6-8-10-22)12-14-25(20)27-26-13-11-21(19-28(2,3)4)18-24(26)15-16-29(27)5/h6-18H,19H2,1-5H3/q+1
InChIKeyXCPLTCQVUASPHL-UHFFFAOYSA-N
MW380.56 g/mol
LogP6.90
Rot. Bonds3

About 6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium

6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium (PubChem CID 155639193) has the molecular formula C28H30N+ and a molecular weight of 380.56 g/mol. Its IUPAC name is 6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
PubChem CID155639193
Molecular FormulaC28H30N+
Molecular Weight380.56 g/mol
Exact Mass380.24
IUPAC Name6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
SMILESCc1cc(-c2ccccc2)ccc1-c1c2ccc(CC(C)(C)C)cc2cc[n+]1C
InChIInChI=1S/C28H30N/c1-20-17-23(22-9-7-6-8-10-22)12-14-25(20)27-26-13-11-21(19-28(2,3)4)18-24(26)15-16-29(27)5/h6-18H,19H2,1-5H3/q+1
InChIKeyXCPLTCQVUASPHL-UHFFFAOYSA-N
XLogP6.90
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.56
LogP ≤ 56.90
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-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium
CID 155638467
2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium
CID 155638920
1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
CID 155638811
[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane
CID 155637620
[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triethylsilane
CID 155637731
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
[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 155637585
6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 153466881
[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane
CID 155637689
19-(2,2-dimethylpropyl)-11,14-dimethyl-5-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 170684883
[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]-tris(2-methylpropyl)silane
CID 155637749

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium?
The IUPAC name of 6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium (CID 155639193) is 6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium.
What is the SMILES notation for 6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium?
The canonical SMILES for 6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium is Cc1cc(-c2ccccc2)ccc1-c1c2ccc(CC(C)(C)C)cc2cc[n+]1C.
What is the InChIKey of 6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium?
The InChIKey is XCPLTCQVUASPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N/c1-20-17-23(22-9-7-6-8-10-22)12-14-25(20)27-26-13-11-21(19-28(2,3)4)18-24(26)15-16-29(27)5/h6-18H,19H2,1-5H3/q+1.
What are the key properties of 6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium?
6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium has a molecular weight of 380.56 g/mol, XLogP of 6.90, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 155639193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).