8-(azepan-1-ium-1-ylidene)-7-(2-methoxyethyl)-1,3-dimethyl-5H-purine-2,6-dione

C16H26N5O3+ — CID 78296219

IUPAC8-(azepan-1-ium-1-ylidene)-7-(2-methoxyethyl)-1,3-dimethyl-5H-purine-2,6-dione
SMILESCOCCN1C(=[N+]2CCCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H26N5O3/c1-18-13-12(14(22)19(2)16(18)23)21(10-11-24-3)15(17-13)20-8-6-4-5-7-9-20/h12H,4-11H2,1-3H3/q+1
InChIKeyKIGNQBNBYQJMNM-UHFFFAOYSA-N
MW336.42 g/mol
LogP0.18
Rot. Bonds3

About 8-(azepan-1-ium-1-ylidene)-7-(2-methoxyethyl)-1,3-dimethyl-5H-purine-2,6-dione

8-(azepan-1-ium-1-ylidene)-7-(2-methoxyethyl)-1,3-dimethyl-5H-purine-2,6-dione (PubChem CID 78296219) has the molecular formula C16H26N5O3+ and a molecular weight of 336.42 g/mol. Its IUPAC name is 8-(azepan-1-ium-1-ylidene)-7-(2-methoxyethyl)-1,3-dimethyl-5H-purine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-ium-1-ylidene)-7-(2-methoxyethyl)-1,3-dimethyl-5H-purine-2,6-dione
PubChem CID78296219
Molecular FormulaC16H26N5O3+
Molecular Weight336.42 g/mol
Exact Mass336.20
IUPAC Name8-(azepan-1-ium-1-ylidene)-7-(2-methoxyethyl)-1,3-dimethyl-5H-purine-2,6-dione
SMILESCOCCN1C(=[N+]2CCCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H26N5O3/c1-18-13-12(14(22)19(2)16(18)23)21(10-11-24-3)15(17-13)20-8-6-4-5-7-9-20/h12H,4-11H2,1-3H3/q+1
InChIKeyKIGNQBNBYQJMNM-UHFFFAOYSA-N
XLogP0.18
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-Cyclohexyl-1-methyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276752
9-Cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73279154
2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetamide
CID 73327957
7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74474027
7-(2-methoxyethyl)-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74476843
7-(2-methoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74479117
1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 74549833
7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74562626
8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purine-2,6-dione
CID 74688309
7-(2-ethoxyethyl)-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74690322
7-(2-ethoxyethyl)-8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74690326
7-hexyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74690337

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ium-1-ylidene)-7-(2-methoxyethyl)-1,3-dimethyl-5H-purine-2,6-dione?
The IUPAC name of 8-(azepan-1-ium-1-ylidene)-7-(2-methoxyethyl)-1,3-dimethyl-5H-purine-2,6-dione (CID 78296219) is 8-(azepan-1-ium-1-ylidene)-7-(2-methoxyethyl)-1,3-dimethyl-5H-purine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-ium-1-ylidene)-7-(2-methoxyethyl)-1,3-dimethyl-5H-purine-2,6-dione?
The canonical SMILES for 8-(azepan-1-ium-1-ylidene)-7-(2-methoxyethyl)-1,3-dimethyl-5H-purine-2,6-dione is COCCN1C(=[N+]2CCCCCC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-(azepan-1-ium-1-ylidene)-7-(2-methoxyethyl)-1,3-dimethyl-5H-purine-2,6-dione?
The InChIKey is KIGNQBNBYQJMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N5O3/c1-18-13-12(14(22)19(2)16(18)23)21(10-11-24-3)15(17-13)20-8-6-4-5-7-9-20/h12H,4-11H2,1-3H3/q+1.
What are the key properties of 8-(azepan-1-ium-1-ylidene)-7-(2-methoxyethyl)-1,3-dimethyl-5H-purine-2,6-dione?
8-(azepan-1-ium-1-ylidene)-7-(2-methoxyethyl)-1,3-dimethyl-5H-purine-2,6-dione has a molecular weight of 336.42 g/mol, XLogP of 0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-ium-1-ylidene)-7-(2-methoxyethyl)-1,3-dimethyl-5H-purine-2,6-dione is sourced from PubChem (CID 78296219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).