2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzo[f]isoquinolin-3-ium

C21H28N2+2 — CID 4102310

IUPAC2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzo[f]isoquinolin-3-ium
SMILESCC1(C)Cc2c(ccc3ccccc23)C(CC[NH+]2CCCC2)=[NH+]1
InChIInChI=1S/C21H26N2/c1-21(2)15-19-17-8-4-3-7-16(17)9-10-18(19)20(22-21)11-14-23-12-5-6-13-23/h3-4,7-10H,5-6,11-15H2,1-2H3/p+2
InChIKeyVONRIRAYVHHHEN-UHFFFAOYSA-P
MW308.47 g/mol
LogP1.11
Rot. Bonds3

About 2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzo[f]isoquinolin-3-ium

2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzo[f]isoquinolin-3-ium (PubChem CID 4102310) has the molecular formula C21H28N2+2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzo[f]isoquinolin-3-ium.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzo[f]isoquinolin-3-ium
PubChem CID4102310
Molecular FormulaC21H28N2+2
Molecular Weight308.47 g/mol
Exact Mass308.22
IUPAC Name2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzo[f]isoquinolin-3-ium
SMILESCC1(C)Cc2c(ccc3ccccc23)C(CC[NH+]2CCCC2)=[NH+]1
InChIInChI=1S/C21H26N2/c1-21(2)15-19-17-8-4-3-7-16(17)9-10-18(19)20(22-21)11-14-23-12-5-6-13-23/h3-4,7-10H,5-6,11-15H2,1-2H3/p+2
InChIKeyVONRIRAYVHHHEN-UHFFFAOYSA-P
XLogP1.11
TPSA18.41 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze 2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzo[f]isoquinolin-3-ium with MolForge

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Related Compounds

N',N'-dimethyl-N-(2-naphthalen-2-ylethyl)propane-1,3-diamine
CID 76325082
2-(1-Naphthalen-2-ylcyclohexyl)pyrrolidine
CID 58954950
Isoquinoline, 3,4-dihydro-1-methyl-6-phenyl-, hydrochloride
CID 32403
1-Isoquinolineethanamine, 3,4-dihydro-N-cyclohexyl-3,3-dimethyl-, dihydrochloride
CID 3079745
2-Methyl-2-[(naphthalen-1-yl)methyl]pyrrolidine hydrochloride
CID 122164463
(2R)-2-methyl-2-(naphthalen-1-ylmethyl)pyrrolidine
CID 124515552
2-(Naphthalen-2-ylmethyl)pyrrolidine
CID 326298
3-[3-Fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-1,4-dihydroisoquinoline
CID 123232739
2,2-Dimethyl-4-[2-(1-piperidinyl)ethyl]-1,2-dihydrobenzo[f]isoquinoline
CID 613365
Benz[f]isoquinoline, 1,2-dihydro-2,2,4-trimethyl-
CID 10466168
2,2,3,4-Tetra-methyl-1,2-dihydrobenzo[f]isoquinolinium iodide
CID 18527661
2,2,3-Trimethyl-1,2-dihydrobenzo[f]isoquinolinium iodide
CID 53350134

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzo[f]isoquinolin-3-ium?
The IUPAC name of 2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzo[f]isoquinolin-3-ium (CID 4102310) is 2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzo[f]isoquinolin-3-ium.
What is the SMILES notation for 2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzo[f]isoquinolin-3-ium?
The canonical SMILES for 2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzo[f]isoquinolin-3-ium is CC1(C)Cc2c(ccc3ccccc23)C(CC[NH+]2CCCC2)=[NH+]1.
What is the InChIKey of 2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzo[f]isoquinolin-3-ium?
The InChIKey is VONRIRAYVHHHEN-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H26N2/c1-21(2)15-19-17-8-4-3-7-16(17)9-10-18(19)20(22-21)11-14-23-12-5-6-13-23/h3-4,7-10H,5-6,11-15H2,1-2H3/p+2.
What are the key properties of 2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzo[f]isoquinolin-3-ium?
2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzo[f]isoquinolin-3-ium has a molecular weight of 308.47 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzo[f]isoquinolin-3-ium is sourced from PubChem (CID 4102310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).