8-(4-tert-butylphenoxy)-7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione

C28H35N4O3+ — CID 4601749

IUPAC8-(4-tert-butylphenoxy)-7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione
SMILESCn1c(=O)c2c([nH]c(Oc3ccc(C(C)(C)C)cc3)[n+]2Cc2ccc(C(C)(C)C)cc2)n(C)c1=O
InChIInChI=1S/C28H34N4O3/c1-27(2,3)19-11-9-18(10-12-19)17-32-22-23(30(7)26(34)31(8)24(22)33)29-25(32)35-21-15-13-20(14-16-21)28(4,5)6/h9-16H,17H2,1-8H3/p+1
InChIKeyOYMJFGWTPPOPKQ-UHFFFAOYSA-O
MW475.61 g/mol
LogP4.29
Rot. Bonds4

About 8-(4-tert-butylphenoxy)-7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione

8-(4-tert-butylphenoxy)-7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione (PubChem CID 4601749) has the molecular formula C28H35N4O3+ and a molecular weight of 475.61 g/mol. Its IUPAC name is 8-(4-tert-butylphenoxy)-7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(4-tert-butylphenoxy)-7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione
PubChem CID4601749
Molecular FormulaC28H35N4O3+
Molecular Weight475.61 g/mol
Exact Mass475.27
IUPAC Name8-(4-tert-butylphenoxy)-7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione
SMILESCn1c(=O)c2c([nH]c(Oc3ccc(C(C)(C)C)cc3)[n+]2Cc2ccc(C(C)(C)C)cc2)n(C)c1=O
InChIInChI=1S/C28H34N4O3/c1-27(2,3)19-11-9-18(10-12-19)17-32-22-23(30(7)26(34)31(8)24(22)33)29-25(32)35-21-15-13-20(14-16-21)28(4,5)6/h9-16H,17H2,1-8H3/p+1
InChIKeyOYMJFGWTPPOPKQ-UHFFFAOYSA-O
XLogP4.29
TPSA72.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-(4-tert-butylphenoxy)-7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

[4-[[1-(2-aminoethyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-7-yl]methyl]phenyl]chloranium
CID 144707109
7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione
CID 144707141
8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 5181343
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-9H-purin-7-ium-2,6-dione
CID 3365695
4-[2-[[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]amino]ethyl]phenolate
CID 1397954
2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid
CID 4541564
(4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3887278
1-[4-[[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione
CID 163499593
5-(4-tert-butylphenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 2021172
lithium 3-[8-cyclopentyloxy-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,6-dioxo-9H-purin-7-ium-1-yl]propan-1-olate
CID 144707122
acetic acid;1,4-bis(2,2-dimethylpropyl)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenoxy]benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenyl]benzene;methane
CID 159068746
6-[4-(aminomethyl)phenoxy]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 106485601

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylphenoxy)-7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(4-tert-butylphenoxy)-7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione (CID 4601749) is 8-(4-tert-butylphenoxy)-7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(4-tert-butylphenoxy)-7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(4-tert-butylphenoxy)-7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione is Cn1c(=O)c2c([nH]c(Oc3ccc(C(C)(C)C)cc3)[n+]2Cc2ccc(C(C)(C)C)cc2)n(C)c1=O.
What is the InChIKey of 8-(4-tert-butylphenoxy)-7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione?
The InChIKey is OYMJFGWTPPOPKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H34N4O3/c1-27(2,3)19-11-9-18(10-12-19)17-32-22-23(30(7)26(34)31(8)24(22)33)29-25(32)35-21-15-13-20(14-16-21)28(4,5)6/h9-16H,17H2,1-8H3/p+1.
What are the key properties of 8-(4-tert-butylphenoxy)-7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione?
8-(4-tert-butylphenoxy)-7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione has a molecular weight of 475.61 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butylphenoxy)-7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione is sourced from PubChem (CID 4601749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).