7-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C16H24N5O3+ — CID 74688459

IUPAC7-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESC=CCN(CC=C)CC(O)C[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H24N5O3/c1-5-7-20(8-6-2)9-12(22)10-21-11-17-14-13(21)15(23)19(4)16(24)18(14)3/h5-6,11-13,22H,1-2,7-10H2,3-4H3/q+1
InChIKeyICNNEIIYLXKIBL-UHFFFAOYSA-N
MW334.40 g/mol
LogP-0.63
Rot. Bonds8

About 7-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 74688459) has the molecular formula C16H24N5O3+ and a molecular weight of 334.40 g/mol. Its IUPAC name is 7-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID74688459
Molecular FormulaC16H24N5O3+
Molecular Weight334.40 g/mol
Exact Mass334.19
IUPAC Name7-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESC=CCN(CC=C)CC(O)C[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H24N5O3/c1-5-7-20(8-6-2)9-12(22)10-21-11-17-14-13(21)15(23)19(4)16(24)18(14)3/h5-6,11-13,22H,1-2,7-10H2,3-4H3/q+1
InChIKeyICNNEIIYLXKIBL-UHFFFAOYSA-N
XLogP-0.63
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

7-[3-(diallylamino)-2-hydroxypropyl]-1,3-dimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 24024267
7-(beta-Hydroxyethyl)theophylline
CID 73160569
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73185868
7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74472133
7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608947
8-(1-hydroxyethyl)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 75609011
1-(2-hydroxybutyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 75609017
3-(2-Hydroxyethyl)-1,7-dimethylpurine-2,6-dione
CID 76845244
7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 76845654
8-bromo-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 76845709
3,7-dimethyl-1-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 77114682
1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 77114688

Frequently Asked Questions

What is the IUPAC name of 7-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 74688459) is 7-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is C=CCN(CC=C)CC(O)C[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is ICNNEIIYLXKIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N5O3/c1-5-7-20(8-6-2)9-12(22)10-21-11-17-14-13(21)15(23)19(4)16(24)18(14)3/h5-6,11-13,22H,1-2,7-10H2,3-4H3/q+1.
What are the key properties of 7-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 334.40 g/mol, XLogP of -0.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74688459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).