1-anthracen-9-yl-2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)ethanone

C23H23N2O+ — CID 20578737

IUPAC1-anthracen-9-yl-2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)ethanone
SMILESO=C(CN1CCC[N+]2=C1CCC2)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H23N2O/c26-21(16-25-14-6-13-24-12-5-11-22(24)25)23-19-9-3-1-7-17(19)15-18-8-2-4-10-20(18)23/h1-4,7-10,15H,5-6,11-14,16H2/q+1
InChIKeyYRWRKSKJEUTEDC-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.09
Rot. Bonds3

About 1-anthracen-9-yl-2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)ethanone

1-anthracen-9-yl-2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)ethanone (PubChem CID 20578737) has the molecular formula C23H23N2O+ and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-anthracen-9-yl-2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-anthracen-9-yl-2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)ethanone
PubChem CID20578737
Molecular FormulaC23H23N2O+
Molecular Weight343.45 g/mol
Exact Mass343.18
IUPAC Name1-anthracen-9-yl-2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)ethanone
SMILESO=C(CN1CCC[N+]2=C1CCC2)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H23N2O/c26-21(16-25-14-6-13-24-12-5-11-22(24)25)23-19-9-3-1-7-17(19)15-18-8-2-4-10-20(18)23/h1-4,7-10,15H,5-6,11-14,16H2/q+1
InChIKeyYRWRKSKJEUTEDC-UHFFFAOYSA-N
XLogP4.09
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 159380264
CID 159380264
2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone
CID 20578741
1-(anthracen-9-ylmethyl)-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium;tetraphenylboranuide
CID 156631780
CID 91007358
CID 91007358
1-anthracen-9-yl-4-bromobutan-1-one
CID 146005094
1-anthracen-9-yl-5,5-dimethylhexan-1-one
CID 164816525
1-anthracen-9-ylhexadecan-1-one
CID 134887627
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] anthracene-9-carboxylate
CID 3662156
4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)naphthalen-1-olate
CID 18339391
1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid
CID 43343329
2-chloro-1-(4-hydroxynaphthalen-2-yl)ethanone
CID 131852255
1-(2-methylnaphthalen-1-yl)-2-piperazin-1-ylethanone
CID 82263116

Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-yl-2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)ethanone?
The IUPAC name of 1-anthracen-9-yl-2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)ethanone (CID 20578737) is 1-anthracen-9-yl-2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)ethanone.
What is the SMILES notation for 1-anthracen-9-yl-2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)ethanone?
The canonical SMILES for 1-anthracen-9-yl-2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)ethanone is O=C(CN1CCC[N+]2=C1CCC2)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 1-anthracen-9-yl-2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)ethanone?
The InChIKey is YRWRKSKJEUTEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2O/c26-21(16-25-14-6-13-24-12-5-11-22(24)25)23-19-9-3-1-7-17(19)15-18-8-2-4-10-20(18)23/h1-4,7-10,15H,5-6,11-14,16H2/q+1.
What are the key properties of 1-anthracen-9-yl-2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)ethanone?
1-anthracen-9-yl-2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)ethanone has a molecular weight of 343.45 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)ethanone is sourced from PubChem (CID 20578737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).