1,3-dimethyl-7-[3-(1-propylpiperidin-1-ium-1-yl)propyl]purine-2,6-dione bromide

C18H30BrN5O2 — CID 110175977

IUPAC1,3-dimethyl-7-[3-(1-propylpiperidin-1-ium-1-yl)propyl]purine-2,6-dione bromide
SMILESCCC[N+]1(CCCn2cnc3c2c(=O)n(C)c(=O)n3C)CCCCC1.[Br-]
InChIInChI=1S/C18H30N5O2.BrH/c1-4-10-23(11-6-5-7-12-23)13-8-9-22-14-19-16-15(22)17(24)21(3)18(25)20(16)2;/h14H,4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyNMRSQIMKEAQNBX-UHFFFAOYSA-M
MW428.38 g/mol
LogP-1.76
Rot. Bonds6

About 1,3-dimethyl-7-[3-(1-propylpiperidin-1-ium-1-yl)propyl]purine-2,6-dione bromide

1,3-dimethyl-7-[3-(1-propylpiperidin-1-ium-1-yl)propyl]purine-2,6-dione bromide (PubChem CID 110175977) has the molecular formula C18H30BrN5O2 and a molecular weight of 428.38 g/mol. Its IUPAC name is 1,3-dimethyl-7-[3-(1-propylpiperidin-1-ium-1-yl)propyl]purine-2,6-dione bromide.

Molecular Properties

Compound Name1,3-dimethyl-7-[3-(1-propylpiperidin-1-ium-1-yl)propyl]purine-2,6-dione bromide
PubChem CID110175977
Molecular FormulaC18H30BrN5O2
Molecular Weight428.38 g/mol
Exact Mass427.16
IUPAC Name1,3-dimethyl-7-[3-(1-propylpiperidin-1-ium-1-yl)propyl]purine-2,6-dione bromide
SMILESCCC[N+]1(CCCn2cnc3c2c(=O)n(C)c(=O)n3C)CCCCC1.[Br-]
InChIInChI=1S/C18H30N5O2.BrH/c1-4-10-23(11-6-5-7-12-23)13-8-9-22-14-19-16-15(22)17(24)21(3)18(25)20(16)2;/h14H,4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyNMRSQIMKEAQNBX-UHFFFAOYSA-M
XLogP-1.76
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione
CID 17435767
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 28328
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione
CID 167796880
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[3-(1-propylpiperidin-1-ium-1-yl)propyl]purine-2,6-dione bromide?
The IUPAC name of 1,3-dimethyl-7-[3-(1-propylpiperidin-1-ium-1-yl)propyl]purine-2,6-dione bromide (CID 110175977) is 1,3-dimethyl-7-[3-(1-propylpiperidin-1-ium-1-yl)propyl]purine-2,6-dione bromide.
What is the SMILES notation for 1,3-dimethyl-7-[3-(1-propylpiperidin-1-ium-1-yl)propyl]purine-2,6-dione bromide?
The canonical SMILES for 1,3-dimethyl-7-[3-(1-propylpiperidin-1-ium-1-yl)propyl]purine-2,6-dione bromide is CCC[N+]1(CCCn2cnc3c2c(=O)n(C)c(=O)n3C)CCCCC1.[Br-].
What is the InChIKey of 1,3-dimethyl-7-[3-(1-propylpiperidin-1-ium-1-yl)propyl]purine-2,6-dione bromide?
The InChIKey is NMRSQIMKEAQNBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30N5O2.BrH/c1-4-10-23(11-6-5-7-12-23)13-8-9-22-14-19-16-15(22)17(24)21(3)18(25)20(16)2;/h14H,4-13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,3-dimethyl-7-[3-(1-propylpiperidin-1-ium-1-yl)propyl]purine-2,6-dione bromide?
1,3-dimethyl-7-[3-(1-propylpiperidin-1-ium-1-yl)propyl]purine-2,6-dione bromide has a molecular weight of 428.38 g/mol, XLogP of -1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[3-(1-propylpiperidin-1-ium-1-yl)propyl]purine-2,6-dione bromide is sourced from PubChem (CID 110175977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).