6-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

C17H24N5O2+ — CID 167999325

IUPAC6-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESC/C=C/CN1C(=O)C2C(=Nc3n(C(C)CC)c(C)c[n+]32)N(C)C1=O
InChIInChI=1S/C17H24N5O2/c1-6-8-9-20-15(23)13-14(19(5)17(20)24)18-16-21(13)10-12(4)22(16)11(3)7-2/h6,8,10-11,13H,7,9H2,1-5H3/q+1/b8-6+
InChIKeyAVFPIGIKFRVNCI-SOFGYWHQSA-N
MW330.41 g/mol
LogP2.11
Rot. Bonds4

About 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

6-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 167999325) has the molecular formula C17H24N5O2+ and a molecular weight of 330.41 g/mol. Its IUPAC name is 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID167999325
Molecular FormulaC17H24N5O2+
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name6-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESC/C=C/CN1C(=O)C2C(=Nc3n(C(C)CC)c(C)c[n+]32)N(C)C1=O
InChIInChI=1S/C17H24N5O2/c1-6-8-9-20-15(23)13-14(19(5)17(20)24)18-16-21(13)10-12(4)22(16)11(3)7-2/h6,8,10-11,13H,7,9H2,1-5H3/q+1/b8-6+
InChIKeyAVFPIGIKFRVNCI-SOFGYWHQSA-N
XLogP2.11
TPSA61.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 167999325) is 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is C/C=C/CN1C(=O)C2C(=Nc3n(C(C)CC)c(C)c[n+]32)N(C)C1=O.
What is the InChIKey of 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is AVFPIGIKFRVNCI-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H24N5O2/c1-6-8-9-20-15(23)13-14(19(5)17(20)24)18-16-21(13)10-12(4)22(16)11(3)7-2/h6,8,10-11,13H,7,9H2,1-5H3/q+1/b8-6+.
What are the key properties of 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 330.41 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 167999325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).