6-cyclopentyl-4,7-dimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

C19H28N5O2+ — CID 78508191

IUPAC6-cyclopentyl-4,7-dimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1c[n+]2c(n1C1CCCC1)N=C1C2C(=O)N(CCC(C)C)C(=O)N1C
InChIInChI=1S/C19H28N5O2/c1-12(2)9-10-22-17(25)15-16(21(4)19(22)26)20-18-23(15)11-13(3)24(18)14-7-5-6-8-14/h11-12,14-15H,5-10H2,1-4H3/q+1
InChIKeyNJYFZLYTPAHDEA-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.72
Rot. Bonds4

About 6-cyclopentyl-4,7-dimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

6-cyclopentyl-4,7-dimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 78508191) has the molecular formula C19H28N5O2+ and a molecular weight of 358.47 g/mol. Its IUPAC name is 6-cyclopentyl-4,7-dimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-cyclopentyl-4,7-dimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID78508191
Molecular FormulaC19H28N5O2+
Molecular Weight358.47 g/mol
Exact Mass358.22
IUPAC Name6-cyclopentyl-4,7-dimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1c[n+]2c(n1C1CCCC1)N=C1C2C(=O)N(CCC(C)C)C(=O)N1C
InChIInChI=1S/C19H28N5O2/c1-12(2)9-10-22-17(25)15-16(21(4)19(22)26)20-18-23(15)11-13(3)24(18)14-7-5-6-8-14/h11-12,14-15H,5-10H2,1-4H3/q+1
InChIKeyNJYFZLYTPAHDEA-UHFFFAOYSA-N
XLogP2.72
TPSA61.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-dimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-cyclopentyl-4,7-dimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 78508191) is 6-cyclopentyl-4,7-dimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-cyclopentyl-4,7-dimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-cyclopentyl-4,7-dimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is Cc1c[n+]2c(n1C1CCCC1)N=C1C2C(=O)N(CCC(C)C)C(=O)N1C.
What is the InChIKey of 6-cyclopentyl-4,7-dimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is NJYFZLYTPAHDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N5O2/c1-12(2)9-10-22-17(25)15-16(21(4)19(22)26)20-18-23(15)11-13(3)24(18)14-7-5-6-8-14/h11-12,14-15H,5-10H2,1-4H3/q+1.
What are the key properties of 6-cyclopentyl-4,7-dimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-cyclopentyl-4,7-dimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 358.47 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-4,7-dimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 78508191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).