7-(2-aminoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione;hydrochloride

C12H21ClN5O2+ — CID 75609004

IUPAC7-(2-aminoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione;hydrochloride
SMILESCCCC1=[N+](CCN)C2C(=O)N(C)C(=O)N(C)C2=N1.Cl
InChIInChI=1S/C12H20N5O2.ClH/c1-4-5-8-14-10-9(17(8)7-6-13)11(18)16(3)12(19)15(10)2;/h9H,4-7,13H2,1-3H3;1H/q+1;
InChIKeyQHLGMBMYRJASLR-UHFFFAOYSA-N
MW302.79 g/mol
LogP-0.12
Rot. Bonds4

About 7-(2-aminoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione;hydrochloride

7-(2-aminoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione;hydrochloride (PubChem CID 75609004) has the molecular formula C12H21ClN5O2+ and a molecular weight of 302.79 g/mol. Its IUPAC name is 7-(2-aminoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-(2-aminoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione;hydrochloride
PubChem CID75609004
Molecular FormulaC12H21ClN5O2+
Molecular Weight302.79 g/mol
Exact Mass302.14
IUPAC Name7-(2-aminoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione;hydrochloride
SMILESCCCC1=[N+](CCN)C2C(=O)N(C)C(=O)N(C)C2=N1.Cl
InChIInChI=1S/C12H20N5O2.ClH/c1-4-5-8-14-10-9(17(8)7-6-13)11(18)16(3)12(19)15(10)2;/h9H,4-7,13H2,1-3H3;1H/q+1;
InChIKeyQHLGMBMYRJASLR-UHFFFAOYSA-N
XLogP-0.12
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269336
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269499
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
5,7-dihydro-1H-purine-2,6,8(9H)-trione
CID 24771781
3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione
CID 24869251
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
N-(4-acetylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-yl)acetamide
CID 145918504

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione;hydrochloride?
The IUPAC name of 7-(2-aminoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione;hydrochloride (CID 75609004) is 7-(2-aminoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione;hydrochloride.
What is the SMILES notation for 7-(2-aminoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione;hydrochloride?
The canonical SMILES for 7-(2-aminoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione;hydrochloride is CCCC1=[N+](CCN)C2C(=O)N(C)C(=O)N(C)C2=N1.Cl.
What is the InChIKey of 7-(2-aminoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione;hydrochloride?
The InChIKey is QHLGMBMYRJASLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N5O2.ClH/c1-4-5-8-14-10-9(17(8)7-6-13)11(18)16(3)12(19)15(10)2;/h9H,4-7,13H2,1-3H3;1H/q+1;.
What are the key properties of 7-(2-aminoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione;hydrochloride?
7-(2-aminoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione;hydrochloride has a molecular weight of 302.79 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoethyl)-1,3-dimethyl-8-propyl-5H-purin-7-ium-2,6-dione;hydrochloride is sourced from PubChem (CID 75609004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).