6-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

C18H24N5O2+ — CID 78411556

IUPAC6-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESC=CCN1C(=O)C2C(=Nc3n(C4CCCC4)c(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C18H24N5O2/c1-5-10-21-16(24)14-15(20(4)18(21)25)19-17-22(13-8-6-7-9-13)11(2)12(3)23(14)17/h5,13-14H,1,6-10H2,2-4H3/q+1
InChIKeyIBNRPXJICAAONX-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.17
Rot. Bonds3

About 6-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

6-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 78411556) has the molecular formula C18H24N5O2+ and a molecular weight of 342.42 g/mol. Its IUPAC name is 6-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID78411556
Molecular FormulaC18H24N5O2+
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name6-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESC=CCN1C(=O)C2C(=Nc3n(C4CCCC4)c(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C18H24N5O2/c1-5-10-21-16(24)14-15(20(4)18(21)25)19-17-22(13-8-6-7-9-13)11(2)12(3)23(14)17/h5,13-14H,1,6-10H2,2-4H3/q+1
InChIKeyIBNRPXJICAAONX-UHFFFAOYSA-N
XLogP2.17
TPSA61.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.17
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-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 78411556) is 6-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is C=CCN1C(=O)C2C(=Nc3n(C4CCCC4)c(C)c(C)[n+]32)N(C)C1=O.
What is the InChIKey of 6-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is IBNRPXJICAAONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N5O2/c1-5-10-21-16(24)14-15(20(4)18(21)25)19-17-22(13-8-6-7-9-13)11(2)12(3)23(14)17/h5,13-14H,1,6-10H2,2-4H3/q+1.
What are the key properties of 6-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 342.42 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 78411556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).