1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione

C20H36N6O2 — CID 54029340

IUPAC1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCCCCCCCCCNCCN)c(=O)n2C
InChIInChI=1S/C20H36N6O2/c1-24-16-23-18-17(24)19(27)26(20(28)25(18)2)15-11-9-7-5-3-4-6-8-10-13-22-14-12-21/h16,22H,3-15,21H2,1-2H3
InChIKeyLELRDKPOLCPNAW-UHFFFAOYSA-N
MW392.55 g/mol
LogP1.49
Rot. Bonds14

About 1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione

1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 54029340) has the molecular formula C20H36N6O2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
PubChem CID54029340
Molecular FormulaC20H36N6O2
Molecular Weight392.55 g/mol
Exact Mass392.29
IUPAC Name1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCCCCCCCCCNCCN)c(=O)n2C
InChIInChI=1S/C20H36N6O2/c1-24-16-23-18-17(24)19(27)26(20(28)25(18)2)15-11-9-7-5-3-4-6-8-10-13-22-14-12-21/h16,22H,3-15,21H2,1-2H3
InChIKeyLELRDKPOLCPNAW-UHFFFAOYSA-N
XLogP1.49
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione
CID 82466206
1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione
CID 18944960
1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione
CID 18004837
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione
CID 91024621
3,7-dimethyl-1-non-6-enylpurine-2,6-dione
CID 54050333
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110

Frequently Asked Questions

What is the IUPAC name of 1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione (CID 54029340) is 1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CCCCCCCCCCCNCCN)c(=O)n2C.
What is the InChIKey of 1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is LELRDKPOLCPNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O2/c1-24-16-23-18-17(24)19(27)26(20(28)25(18)2)15-11-9-7-5-3-4-6-8-10-13-22-14-12-21/h16,22H,3-15,21H2,1-2H3.
What are the key properties of 1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione?
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 392.55 g/mol, XLogP of 1.49, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 54029340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).