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

C19H30N5O4+ — CID 74688312

IUPAC8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purine-2,6-dione
SMILESC=CCOCC(O)CN1C(=[N+]2CCCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C19H30N5O4/c1-4-11-28-13-14(25)12-24-15-16(21(2)19(27)22(3)17(15)26)20-18(24)23-9-7-5-6-8-10-23/h4,14-15,25H,1,5-13H2,2-3H3/q+1
InChIKeyJKYNCVDGGCBPAU-UHFFFAOYSA-N
MW392.48 g/mol
LogP0.10
Rot. Bonds6

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

8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purine-2,6-dione (PubChem CID 74688312) has the molecular formula C19H30N5O4+ and a molecular weight of 392.48 g/mol. Its IUPAC name is 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purine-2,6-dione
PubChem CID74688312
Molecular FormulaC19H30N5O4+
Molecular Weight392.48 g/mol
Exact Mass392.23
IUPAC Name8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purine-2,6-dione
SMILESC=CCOCC(O)CN1C(=[N+]2CCCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C19H30N5O4/c1-4-11-28-13-14(25)12-24-15-16(21(2)19(27)22(3)17(15)26)20-18(24)23-9-7-5-6-8-10-23/h4,14-15,25H,1,5-13H2,2-3H3/q+1
InChIKeyJKYNCVDGGCBPAU-UHFFFAOYSA-N
XLogP0.10
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 72728184
7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-morpholin-4-ium-4-ylidene-5H-purine-2,6-dione
CID 73329049
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-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74688310
8-(cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74688313
7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74688315
8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74688317
8-(Azepan-1-yl)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74688320
8-(Cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74688340

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purine-2,6-dione?
The IUPAC name of 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purine-2,6-dione (CID 74688312) is 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purine-2,6-dione?
The canonical SMILES for 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purine-2,6-dione is C=CCOCC(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-prop-2-enoxypropyl)-1,3-dimethyl-5H-purine-2,6-dione?
The InChIKey is JKYNCVDGGCBPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N5O4/c1-4-11-28-13-14(25)12-24-15-16(21(2)19(27)22(3)17(15)26)20-18(24)23-9-7-5-6-8-10-23/h4,14-15,25H,1,5-13H2,2-3H3/q+1.
What are the key properties of 8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purine-2,6-dione?
8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purine-2,6-dione has a molecular weight of 392.48 g/mol, XLogP of 0.10, 6 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-prop-2-enoxypropyl)-1,3-dimethyl-5H-purine-2,6-dione is sourced from PubChem (CID 74688312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).