trimethyl-[1,9,9-trimethyl-1-(2-methylbutyl)-6-oxopurine-1,9-diium-2-yl]azanium

C16H30N5O+3 — CID 170533516

IUPACtrimethyl-[1,9,9-trimethyl-1-(2-methylbutyl)-6-oxopurine-1,9-diium-2-yl]azanium
SMILESCCC(C)C[N+]1(C)C(=O)C2=C(N=C1[N+](C)(C)C)[N+](C)(C)C=N2
InChIInChI=1S/C16H30N5O/c1-9-12(2)10-21(8)15(22)13-14(20(6,7)11-17-13)18-16(21)19(3,4)5/h11-12H,9-10H2,1-8H3/q+3
InChIKeyGDQXOXPCBGQMBQ-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.37
Rot. Bonds3

About trimethyl-[1,9,9-trimethyl-1-(2-methylbutyl)-6-oxopurine-1,9-diium-2-yl]azanium

trimethyl-[1,9,9-trimethyl-1-(2-methylbutyl)-6-oxopurine-1,9-diium-2-yl]azanium (PubChem CID 170533516) has the molecular formula C16H30N5O+3 and a molecular weight of 308.45 g/mol. Its IUPAC name is trimethyl-[1,9,9-trimethyl-1-(2-methylbutyl)-6-oxopurine-1,9-diium-2-yl]azanium.

Molecular Properties

Compound Nametrimethyl-[1,9,9-trimethyl-1-(2-methylbutyl)-6-oxopurine-1,9-diium-2-yl]azanium
PubChem CID170533516
Molecular FormulaC16H30N5O+3
Molecular Weight308.45 g/mol
Exact Mass308.24
IUPAC Nametrimethyl-[1,9,9-trimethyl-1-(2-methylbutyl)-6-oxopurine-1,9-diium-2-yl]azanium
SMILESCCC(C)C[N+]1(C)C(=O)C2=C(N=C1[N+](C)(C)C)[N+](C)(C)C=N2
InChIInChI=1S/C16H30N5O/c1-9-12(2)10-21(8)15(22)13-14(20(6,7)11-17-13)18-16(21)19(3,4)5/h11-12H,9-10H2,1-8H3/q+3
InChIKeyGDQXOXPCBGQMBQ-UHFFFAOYSA-N
XLogP1.37
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl-[1,9,9-trimethyl-1-(2-methylbutyl)-6-oxopurine-1,9-diium-2-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethyl-[1,9,9-trimethyl-1-(2-methylbutyl)-6-oxopurine-1,9-diium-2-yl]azanium?
The IUPAC name of trimethyl-[1,9,9-trimethyl-1-(2-methylbutyl)-6-oxopurine-1,9-diium-2-yl]azanium (CID 170533516) is trimethyl-[1,9,9-trimethyl-1-(2-methylbutyl)-6-oxopurine-1,9-diium-2-yl]azanium.
What is the SMILES notation for trimethyl-[1,9,9-trimethyl-1-(2-methylbutyl)-6-oxopurine-1,9-diium-2-yl]azanium?
The canonical SMILES for trimethyl-[1,9,9-trimethyl-1-(2-methylbutyl)-6-oxopurine-1,9-diium-2-yl]azanium is CCC(C)C[N+]1(C)C(=O)C2=C(N=C1[N+](C)(C)C)[N+](C)(C)C=N2.
What is the InChIKey of trimethyl-[1,9,9-trimethyl-1-(2-methylbutyl)-6-oxopurine-1,9-diium-2-yl]azanium?
The InChIKey is GDQXOXPCBGQMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N5O/c1-9-12(2)10-21(8)15(22)13-14(20(6,7)11-17-13)18-16(21)19(3,4)5/h11-12H,9-10H2,1-8H3/q+3.
What are the key properties of trimethyl-[1,9,9-trimethyl-1-(2-methylbutyl)-6-oxopurine-1,9-diium-2-yl]azanium?
trimethyl-[1,9,9-trimethyl-1-(2-methylbutyl)-6-oxopurine-1,9-diium-2-yl]azanium has a molecular weight of 308.45 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[1,9,9-trimethyl-1-(2-methylbutyl)-6-oxopurine-1,9-diium-2-yl]azanium is sourced from PubChem (CID 170533516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).