3,4-diphenyl-2-propylisoquinolin-2-ium

C24H22N+ — CID 102290704

IUPAC3,4-diphenyl-2-propylisoquinolin-2-ium
SMILESCCC[n+]1cc2ccccc2c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C24H22N/c1-2-17-25-18-21-15-9-10-16-22(21)23(19-11-5-3-6-12-19)24(25)20-13-7-4-8-14-20/h3-16,18H,2,17H2,1H3/q+1
InChIKeyCCTNLKGINPDTTN-UHFFFAOYSA-N
MW324.45 g/mol
LogP5.87
Rot. Bonds4

About 3,4-diphenyl-2-propylisoquinolin-2-ium

3,4-diphenyl-2-propylisoquinolin-2-ium (PubChem CID 102290704) has the molecular formula C24H22N+ and a molecular weight of 324.45 g/mol. Its IUPAC name is 3,4-diphenyl-2-propylisoquinolin-2-ium.

Molecular Properties

Compound Name3,4-diphenyl-2-propylisoquinolin-2-ium
PubChem CID102290704
Molecular FormulaC24H22N+
Molecular Weight324.45 g/mol
Exact Mass324.17
IUPAC Name3,4-diphenyl-2-propylisoquinolin-2-ium
SMILESCCC[n+]1cc2ccccc2c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C24H22N/c1-2-17-25-18-21-15-9-10-16-22(21)23(19-11-5-3-6-12-19)24(25)20-13-7-4-8-14-20/h3-16,18H,2,17H2,1H3/q+1
InChIKeyCCTNLKGINPDTTN-UHFFFAOYSA-N
XLogP5.87
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.45
LogP ≤ 55.87
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-phenyl-2-propylnaphthalene
CID 102463751
3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate
CID 134913708
1,2-diphenylnaphthalene
CID 11208267
CID 175342877
CID 175342877
(1-phenylnaphthalen-2-yl)phosphane;hydrochloride
CID 175012794
13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 102026637
(11-oxoindeno[1,2-c]isoquinolin-6-ium-6-yl)methylazanium
CID 59429802
2-(2-methylphenyl)-3,4-bis(4-phenylmethoxyphenyl)isoquinolin-2-ium tetrafluoroborate
CID 134913555
2-methoxy-1-[2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylphenyl]naphthalene
CID 11017918
2-methyl-3,4-diphenylcinnolin-2-ium
CID 102493167
2-oxido-1-phenylisoquinolin-2-ium
CID 613307
2,6-dimethyl-4-phenyl-1-propylpyridin-1-ium
CID 15193545

Frequently Asked Questions

What is the IUPAC name of 3,4-diphenyl-2-propylisoquinolin-2-ium?
The IUPAC name of 3,4-diphenyl-2-propylisoquinolin-2-ium (CID 102290704) is 3,4-diphenyl-2-propylisoquinolin-2-ium.
What is the SMILES notation for 3,4-diphenyl-2-propylisoquinolin-2-ium?
The canonical SMILES for 3,4-diphenyl-2-propylisoquinolin-2-ium is CCC[n+]1cc2ccccc2c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3,4-diphenyl-2-propylisoquinolin-2-ium?
The InChIKey is CCTNLKGINPDTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N/c1-2-17-25-18-21-15-9-10-16-22(21)23(19-11-5-3-6-12-19)24(25)20-13-7-4-8-14-20/h3-16,18H,2,17H2,1H3/q+1.
What are the key properties of 3,4-diphenyl-2-propylisoquinolin-2-ium?
3,4-diphenyl-2-propylisoquinolin-2-ium has a molecular weight of 324.45 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenyl-2-propylisoquinolin-2-ium is sourced from PubChem (CID 102290704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).