3,7-dimethyl-7-[5-(methylamino)hexyl]purin-7-ium-2,6-dione

C14H24N5O2+ — CID 54114422

IUPAC3,7-dimethyl-7-[5-(methylamino)hexyl]purin-7-ium-2,6-dione
SMILESCNC(C)CCCC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H23N5O2/c1-10(15-2)7-5-6-8-19(4)9-16-12-11(19)13(20)17-14(21)18(12)3/h9-10,15H,5-8H2,1-4H3/p+1
InChIKeySJZPQLWKVRIPIC-UHFFFAOYSA-O
MW294.38 g/mol
LogP0.46
Rot. Bonds6

About 3,7-dimethyl-7-[5-(methylamino)hexyl]purin-7-ium-2,6-dione

3,7-dimethyl-7-[5-(methylamino)hexyl]purin-7-ium-2,6-dione (PubChem CID 54114422) has the molecular formula C14H24N5O2+ and a molecular weight of 294.38 g/mol. Its IUPAC name is 3,7-dimethyl-7-[5-(methylamino)hexyl]purin-7-ium-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-7-[5-(methylamino)hexyl]purin-7-ium-2,6-dione
PubChem CID54114422
Molecular FormulaC14H24N5O2+
Molecular Weight294.38 g/mol
Exact Mass294.19
IUPAC Name3,7-dimethyl-7-[5-(methylamino)hexyl]purin-7-ium-2,6-dione
SMILESCNC(C)CCCC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H23N5O2/c1-10(15-2)7-5-6-8-19(4)9-16-12-11(19)13(20)17-14(21)18(12)3/h9-10,15H,5-8H2,1-4H3/p+1
InChIKeySJZPQLWKVRIPIC-UHFFFAOYSA-O
XLogP0.46
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-Amino-1-Butyl-5-(Cyclopentylamino)pyrimidine-2,4(1h,3h)-Dione
CID 2363705
2-Amino-9-hexyl-1,7-dihydropurine-6,8-dione
CID 135415605
2-amino-9-hexyl-7-methyl-1H-purine-6,8-dione
CID 135415606
2-Amino-9-cyclohexyl-1,7-dihydropurine-6,8-dione
CID 155214717
7-Cyclohexyl-1,3,7-trimethyl-8-piperazin-1-ylpurin-7-ium-2,6-dione
CID 17950258
7-Hex-5-enyl-3,7-dimethylpurin-7-ium-2,6-dione
CID 18961904
7-Hept-6-enyl-3,7-dimethylpurin-7-ium-2,6-dione
CID 18961905
3,7-Dimethyl-7-oct-7-enylpurin-7-ium-2,6-dione
CID 18961908
7-[5-(Dimethylamino)hexyl]-3,7-dimethylpurin-7-ium-2,6-dione
CID 54272657
7-(5-Aminohexyl)-3,7-dimethylpurin-7-ium-2,6-dione
CID 54534836
9-(5-aminohexyl)-3,7-dimethyl-8H-purine-2,6-dione
CID 57287057
9-Cyclopentyl-1-propyl-7,8-dihydropurin-6-one
CID 67194830

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-7-[5-(methylamino)hexyl]purin-7-ium-2,6-dione?
The IUPAC name of 3,7-dimethyl-7-[5-(methylamino)hexyl]purin-7-ium-2,6-dione (CID 54114422) is 3,7-dimethyl-7-[5-(methylamino)hexyl]purin-7-ium-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-7-[5-(methylamino)hexyl]purin-7-ium-2,6-dione?
The canonical SMILES for 3,7-dimethyl-7-[5-(methylamino)hexyl]purin-7-ium-2,6-dione is CNC(C)CCCC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-7-[5-(methylamino)hexyl]purin-7-ium-2,6-dione?
The InChIKey is SJZPQLWKVRIPIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H23N5O2/c1-10(15-2)7-5-6-8-19(4)9-16-12-11(19)13(20)17-14(21)18(12)3/h9-10,15H,5-8H2,1-4H3/p+1.
What are the key properties of 3,7-dimethyl-7-[5-(methylamino)hexyl]purin-7-ium-2,6-dione?
3,7-dimethyl-7-[5-(methylamino)hexyl]purin-7-ium-2,6-dione has a molecular weight of 294.38 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-7-[5-(methylamino)hexyl]purin-7-ium-2,6-dione is sourced from PubChem (CID 54114422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).