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

C14H20N5O2+ — CID 85441007

IUPAC6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCCCCn1c(C)c[n+]2c1N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C14H20N5O2/c1-5-6-7-18-9(2)8-19-10-11(15-13(18)19)16(3)14(21)17(4)12(10)20/h8,10H,5-7H2,1-4H3/q+1
InChIKeyYHWQEFGQRVQOLA-UHFFFAOYSA-N
MW290.35 g/mol
LogP0.99
Rot. Bonds3

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

6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 85441007) has the molecular formula C14H20N5O2+ and a molecular weight of 290.35 g/mol. Its IUPAC name is 6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID85441007
Molecular FormulaC14H20N5O2+
Molecular Weight290.35 g/mol
Exact Mass290.16
IUPAC Name6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCCCCn1c(C)c[n+]2c1N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C14H20N5O2/c1-5-6-7-18-9(2)8-19-10-11(15-13(18)19)16(3)14(21)17(4)12(10)20/h8,10H,5-7H2,1-4H3/q+1
InChIKeyYHWQEFGQRVQOLA-UHFFFAOYSA-N
XLogP0.99
TPSA61.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.99
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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Related Compounds

6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73326730
2-butyl-6-ethyl-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73281012
6-[3-(4-methoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73402608
6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305622
2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73394723
6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73402444
2,6-bis(2-methoxyethyl)-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328374
methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73326742
6-[2-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73394597
6-(3-methoxypropyl)-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328381
methyl 2-[6-(3-methoxypropyl)-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetate
CID 73328385
7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73448619

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 85441007) is 6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is CCCCn1c(C)c[n+]2c1N=C1C2C(=O)N(C)C(=O)N1C.
What is the InChIKey of 6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is YHWQEFGQRVQOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N5O2/c1-5-6-7-18-9(2)8-19-10-11(15-13(18)19)16(3)14(21)17(4)12(10)20/h8,10H,5-7H2,1-4H3/q+1.
What are the key properties of 6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 290.35 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 85441007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).