7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C19H26N5O3+ — CID 78304901

IUPAC7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCOCCCNC1=[N+](Cc2ccccc2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C19H25N5O3/c1-4-27-12-8-11-20-18-21-16-15(17(25)23(3)19(26)22(16)2)24(18)13-14-9-6-5-7-10-14/h5-7,9-10,15H,4,8,11-13H2,1-3H3/p+1
InChIKeyAVAYUEOEAKEWJC-UHFFFAOYSA-O
MW372.45 g/mol
LogP0.88
Rot. Bonds7

About 7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78304901) has the molecular formula C19H26N5O3+ and a molecular weight of 372.45 g/mol. Its IUPAC name is 7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78304901
Molecular FormulaC19H26N5O3+
Molecular Weight372.45 g/mol
Exact Mass372.20
IUPAC Name7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCOCCCNC1=[N+](Cc2ccccc2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C19H25N5O3/c1-4-27-12-8-11-20-18-21-16-15(17(25)23(3)19(26)22(16)2)24(18)13-14-9-6-5-7-10-14/h5-7,9-10,15H,4,8,11-13H2,1-3H3/p+1
InChIKeyAVAYUEOEAKEWJC-UHFFFAOYSA-O
XLogP0.88
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione
CID 78333785
8-(2-methoxyethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78201587
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
CID 78304363
8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78212618
1,3-dimethyl-8-(pentylamino)-7-phenacyl-5H-purin-7-ium-2,6-dione
CID 73327301
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione
CID 78208112
1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione
CID 73327311
7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78346818
ethyl 4-[(7-benzyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
CID 74708029
7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74741894
8-(butan-2-ylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78212932
8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78341441

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 78304901) is 7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CCOCCCNC1=[N+](Cc2ccccc2)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is AVAYUEOEAKEWJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25N5O3/c1-4-27-12-8-11-20-18-21-16-15(17(25)23(3)19(26)22(16)2)24(18)13-14-9-6-5-7-10-14/h5-7,9-10,15H,4,8,11-13H2,1-3H3/p+1.
What are the key properties of 7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 372.45 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78304901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).