8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione

C20H21N4O2S+ — CID 78214418

IUPAC8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCCSC1=[N+](Cc2cccc3ccccc23)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C20H21N4O2S/c1-4-27-19-21-17-16(18(25)23(3)20(26)22(17)2)24(19)12-14-10-7-9-13-8-5-6-11-15(13)14/h5-11,16H,4,12H2,1-3H3/q+1
InChIKeyRWHHLDFIVYMRRL-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.77
Rot. Bonds3

About 8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione

8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 78214418) has the molecular formula C20H21N4O2S+ and a molecular weight of 381.48 g/mol. Its IUPAC name is 8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione
PubChem CID78214418
Molecular FormulaC20H21N4O2S+
Molecular Weight381.48 g/mol
Exact Mass381.14
IUPAC Name8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCCSC1=[N+](Cc2cccc3ccccc23)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C20H21N4O2S/c1-4-27-19-21-17-16(18(25)23(3)20(26)22(17)2)24(19)12-14-10-7-9-13-8-5-6-11-15(13)14/h5-11,16H,4,12H2,1-3H3/q+1
InChIKeyRWHHLDFIVYMRRL-UHFFFAOYSA-N
XLogP2.77
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione (CID 78214418) is 8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione is CCSC1=[N+](Cc2cccc3ccccc23)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is RWHHLDFIVYMRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N4O2S/c1-4-27-19-21-17-16(18(25)23(3)20(26)22(17)2)24(19)12-14-10-7-9-13-8-5-6-11-15(13)14/h5-11,16H,4,12H2,1-3H3/q+1.
What are the key properties of 8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 381.48 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78214418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).