1-(3-pyrrolidin-1-ium-1-ylidenephenalen-1-yl)pyrrolidine

C21H23N2+ — CID 2780820

IUPAC1-(3-pyrrolidin-1-ium-1-ylidenephenalen-1-yl)pyrrolidine
SMILESC1=C(N2CCCC2)c2cccc3cccc(c23)C1=[N+]1CCCC1
InChIInChI=1S/C21H23N2/c1-2-12-22(11-1)19-15-20(23-13-3-4-14-23)18-10-6-8-16-7-5-9-17(19)21(16)18/h5-10,15H,1-4,11-14H2/q+1
InChIKeyKJRLPFBRBKFXBF-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.89
Rot. Bonds1

About 1-(3-pyrrolidin-1-ium-1-ylidenephenalen-1-yl)pyrrolidine

1-(3-pyrrolidin-1-ium-1-ylidenephenalen-1-yl)pyrrolidine (PubChem CID 2780820) has the molecular formula C21H23N2+ and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(3-pyrrolidin-1-ium-1-ylidenephenalen-1-yl)pyrrolidine.

Molecular Properties

Compound Name1-(3-pyrrolidin-1-ium-1-ylidenephenalen-1-yl)pyrrolidine
PubChem CID2780820
Molecular FormulaC21H23N2+
Molecular Weight303.43 g/mol
Exact Mass303.19
IUPAC Name1-(3-pyrrolidin-1-ium-1-ylidenephenalen-1-yl)pyrrolidine
SMILESC1=C(N2CCCC2)c2cccc3cccc(c23)C1=[N+]1CCCC1
InChIInChI=1S/C21H23N2/c1-2-12-22(11-1)19-15-20(23-13-3-4-14-23)18-10-6-8-16-7-5-9-17(19)21(16)18/h5-10,15H,1-4,11-14H2/q+1
InChIKeyKJRLPFBRBKFXBF-UHFFFAOYSA-N
XLogP3.89
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(azepan-1-yl)phenalen-1-one
CID 21177337
3-piperidin-1-ylphenalen-1-one
CID 21177336
2-pyrrolidin-1-ylacenaphthylene-1-carbaldehyde
CID 10422176
N-(3-pyrrolidin-1-ium-1-ylidene-2-pyrrolidin-1-ylcyclopropen-1-yl)naphthalen-1-amine
CID 139245669
11-methyl-5-piperidin-1-ylbenzo[b][1]benzazepine
CID 606738
2-methylidene-4-piperidin-1-ylnaphthalen-1-one
CID 22088203
2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 3389100
1-(4-naphthalen-1-ylphenyl)pyrrolidine
CID 168512103
8-ethynylfluoranthene
CID 15808436
1-piperidin-1-ylisoquinolin-8-ol
CID 136699648
5-methylpentacyclo[9.7.1.02,10.03,7.015,19]nonadeca-1(18),2(10),3(7),5,8,11,13,15(19),16-nonaene
CID 87823767
methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;terbium
CID 58019216

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyrrolidin-1-ium-1-ylidenephenalen-1-yl)pyrrolidine?
The IUPAC name of 1-(3-pyrrolidin-1-ium-1-ylidenephenalen-1-yl)pyrrolidine (CID 2780820) is 1-(3-pyrrolidin-1-ium-1-ylidenephenalen-1-yl)pyrrolidine.
What is the SMILES notation for 1-(3-pyrrolidin-1-ium-1-ylidenephenalen-1-yl)pyrrolidine?
The canonical SMILES for 1-(3-pyrrolidin-1-ium-1-ylidenephenalen-1-yl)pyrrolidine is C1=C(N2CCCC2)c2cccc3cccc(c23)C1=[N+]1CCCC1.
What is the InChIKey of 1-(3-pyrrolidin-1-ium-1-ylidenephenalen-1-yl)pyrrolidine?
The InChIKey is KJRLPFBRBKFXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2/c1-2-12-22(11-1)19-15-20(23-13-3-4-14-23)18-10-6-8-16-7-5-9-17(19)21(16)18/h5-10,15H,1-4,11-14H2/q+1.
What are the key properties of 1-(3-pyrrolidin-1-ium-1-ylidenephenalen-1-yl)pyrrolidine?
1-(3-pyrrolidin-1-ium-1-ylidenephenalen-1-yl)pyrrolidine has a molecular weight of 303.43 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyrrolidin-1-ium-1-ylidenephenalen-1-yl)pyrrolidine is sourced from PubChem (CID 2780820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).