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

C19H32N5O4+ — CID 74688309

IUPAC8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purine-2,6-dione
SMILESCC(C)OCC(O)CN1C(=[N+]2CCCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C19H32N5O4/c1-13(2)28-12-14(25)11-24-15-16(21(3)19(27)22(4)17(15)26)20-18(24)23-9-7-5-6-8-10-23/h13-15,25H,5-12H2,1-4H3/q+1
InChIKeyLQHQNVDDQRPIDJ-UHFFFAOYSA-N
MW394.50 g/mol
LogP0.32
Rot. Bonds5

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

8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purine-2,6-dione (PubChem CID 74688309) has the molecular formula C19H32N5O4+ and a molecular weight of 394.50 g/mol. Its IUPAC name is 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purine-2,6-dione
PubChem CID74688309
Molecular FormulaC19H32N5O4+
Molecular Weight394.50 g/mol
Exact Mass394.24
IUPAC Name8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purine-2,6-dione
SMILESCC(C)OCC(O)CN1C(=[N+]2CCCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C19H32N5O4/c1-13(2)28-12-14(25)11-24-15-16(21(3)19(27)22(4)17(15)26)20-18(24)23-9-7-5-6-8-10-23/h13-15,25H,5-12H2,1-4H3/q+1
InChIKeyLQHQNVDDQRPIDJ-UHFFFAOYSA-N
XLogP0.32
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 50.32
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

7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74688308
8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purine-2,6-dione
CID 74688312
7-hydroxy-1,3-dimethyl-6,7,8,10-tetrahydro-4aH-purino[8,7-c][1,4]oxazepin-5-ium-2,4-dione
CID 75609057
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 75644869
8-(Azepan-1-yl)-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212831
8-bromo-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78219658
8-(azepan-1-ium-1-ylidene)-7-(2-methoxyethyl)-1,3-dimethyl-5H-purine-2,6-dione
CID 78296219
8-(azepan-1-ium-1-ylidene)-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purine-2,6-dione
CID 78413902

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purine-2,6-dione?
The IUPAC name of 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purine-2,6-dione (CID 74688309) is 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purine-2,6-dione?
The canonical SMILES for 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purine-2,6-dione is CC(C)OCC(O)CN1C(=[N+]2CCCCCC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purine-2,6-dione?
The InChIKey is LQHQNVDDQRPIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N5O4/c1-13(2)28-12-14(25)11-24-15-16(21(3)19(27)22(4)17(15)26)20-18(24)23-9-7-5-6-8-10-23/h13-15,25H,5-12H2,1-4H3/q+1.
What are the key properties of 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purine-2,6-dione?
8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purine-2,6-dione has a molecular weight of 394.50 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purine-2,6-dione is sourced from PubChem (CID 74688309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).