1-(2,3-dimethyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium

C28H30N+ — CID 158409406

IUPAC1-(2,3-dimethyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
SMILESCc1cc(-c2ccccc2)cc(-c2c3cc(C(C)C)ccc3cc(C)[n+]2C)c1C
InChIInChI=1S/C28H30N/c1-18(2)23-12-13-24-15-20(4)29(6)28(27(24)16-23)26-17-25(14-19(3)21(26)5)22-10-8-7-9-11-22/h7-18H,1-6H3/q+1
InChIKeyHCPJWYGKNGBAEQ-UHFFFAOYSA-N
MW380.56 g/mol
LogP7.05
Rot. Bonds3

About 1-(2,3-dimethyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium

1-(2,3-dimethyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium (PubChem CID 158409406) has the molecular formula C28H30N+ and a molecular weight of 380.56 g/mol. Its IUPAC name is 1-(2,3-dimethyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(2,3-dimethyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
PubChem CID158409406
Molecular FormulaC28H30N+
Molecular Weight380.56 g/mol
Exact Mass380.24
IUPAC Name1-(2,3-dimethyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
SMILESCc1cc(-c2ccccc2)cc(-c2c3cc(C(C)C)ccc3cc(C)[n+]2C)c1C
InChIInChI=1S/C28H30N/c1-18(2)23-12-13-24-15-20(4)29(6)28(27(24)16-23)26-17-25(14-19(3)21(26)5)22-10-8-7-9-11-22/h7-18H,1-6H3/q+1
InChIKeyHCPJWYGKNGBAEQ-UHFFFAOYSA-N
XLogP7.05
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 ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(2,3-dimethyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium with MolForge

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Related Compounds

1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
CID 158409404
1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
CID 157157719
1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium
CID 157412096
3,4-dideuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)-6-propan-2-ylisoquinolin-2-ium
CID 158337815
[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane
CID 155637953
[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 155637585
4-methyl-1-phenyl-6-propan-2-ylnaphthalene
CID 157491424
2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 158838636
2-methyl-4-phenyl-1-(3-propan-2-ylphenyl)benzene
CID 163504476
1,2-dimethyl-5-phenyl-3-(3-phenylphenyl)benzene
CID 141408697
1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium
CID 155638467
2,3-dimethyl-4-(2-methyl-4-phenylphenyl)-7-propan-2-ylquinazolin-3-ium;6,7-dimethyl-5-(2-methylphenyl)-2-propan-2-yl-1,6-naphthyridin-6-ium;4-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylquinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-7-propan-2-ylquinazolin-3-ium
CID 159903965

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium?
The IUPAC name of 1-(2,3-dimethyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium (CID 158409406) is 1-(2,3-dimethyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium.
What is the SMILES notation for 1-(2,3-dimethyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium?
The canonical SMILES for 1-(2,3-dimethyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium is Cc1cc(-c2ccccc2)cc(-c2c3cc(C(C)C)ccc3cc(C)[n+]2C)c1C.
What is the InChIKey of 1-(2,3-dimethyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium?
The InChIKey is HCPJWYGKNGBAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N/c1-18(2)23-12-13-24-15-20(4)29(6)28(27(24)16-23)26-17-25(14-19(3)21(26)5)22-10-8-7-9-11-22/h7-18H,1-6H3/q+1.
What are the key properties of 1-(2,3-dimethyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium?
1-(2,3-dimethyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium has a molecular weight of 380.56 g/mol, XLogP of 7.05, 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)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium is sourced from PubChem (CID 158409406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).