1,3,7-trimethyl-8-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]purine-2,6-dione

C20H20N5O2+ — CID 69229186

IUPAC1,3,7-trimethyl-8-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(C=Cc3ccc4ccccc4[n+]3C)n2C)n(C)c1=O
InChIInChI=1S/C20H20N5O2/c1-22-14(10-9-13-7-5-6-8-15(13)22)11-12-16-21-18-17(23(16)2)19(26)25(4)20(27)24(18)3/h5-12H,1-4H3/q+1
InChIKeyVVMVRIDWJURQMJ-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.12
Rot. Bonds2

About 1,3,7-trimethyl-8-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]purine-2,6-dione

1,3,7-trimethyl-8-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]purine-2,6-dione (PubChem CID 69229186) has the molecular formula C20H20N5O2+ and a molecular weight of 362.41 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]purine-2,6-dione
PubChem CID69229186
Molecular FormulaC20H20N5O2+
Molecular Weight362.41 g/mol
Exact Mass362.16
IUPAC Name1,3,7-trimethyl-8-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(C=Cc3ccc4ccccc4[n+]3C)n2C)n(C)c1=O
InChIInChI=1S/C20H20N5O2/c1-22-14(10-9-13-7-5-6-8-15(13)22)11-12-16-21-18-17(23(16)2)19(26)25(4)20(27)24(18)3/h5-12H,1-4H3/q+1
InChIKeyVVMVRIDWJURQMJ-UHFFFAOYSA-N
XLogP1.12
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
CID 71717928
1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
CID 5461878
2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium
CID 87742498
1-methylquinolin-1-ium-2-carbaldehyde
CID 14454052
(1,3,7-trimethyl-2,6-dioxopurin-8-yl)-λ2-plumbane
CID 173012606
8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
CID 3074104
2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium
CID 56969497
2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium iodide
CID 56969496
6-oxo-6-[3-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]hexanoic acid
CID 54455470
1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide
CID 54607793
2-ethyl-1-[4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]butan-1-one
CID 67731349
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethenyl)purine-2,6-dione
CID 123218994

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]purine-2,6-dione (CID 69229186) is 1,3,7-trimethyl-8-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]purine-2,6-dione is Cn1c(=O)c2c(nc(C=Cc3ccc4ccccc4[n+]3C)n2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethyl-8-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]purine-2,6-dione?
The InChIKey is VVMVRIDWJURQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N5O2/c1-22-14(10-9-13-7-5-6-8-15(13)22)11-12-16-21-18-17(23(16)2)19(26)25(4)20(27)24(18)3/h5-12H,1-4H3/q+1.
What are the key properties of 1,3,7-trimethyl-8-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]purine-2,6-dione?
1,3,7-trimethyl-8-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]purine-2,6-dione has a molecular weight of 362.41 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]purine-2,6-dione is sourced from PubChem (CID 69229186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).