8-(4-chloro-3-methylphenoxy)-3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-7H-purin-9-ium-2,6-dione

C22H28ClN4O6+ — CID 144707265

IUPAC8-(4-chloro-3-methylphenoxy)-3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-7H-purin-9-ium-2,6-dione
SMILESCc1cc(Oc2[nH]c3c(=O)n(CCOCCOC4CCCCO4)c(=O)n(C)c3[nH+]2)ccc1Cl
InChIInChI=1S/C22H27ClN4O6/c1-14-13-15(6-7-16(14)23)33-21-24-18-19(25-21)26(2)22(29)27(20(18)28)8-10-30-11-12-32-17-5-3-4-9-31-17/h6-7,13,17H,3-5,8-12H2,1-2H3,(H,24,25)/p+1
InChIKeyWTDSWFIUHQWHPN-UHFFFAOYSA-O
MW479.94 g/mol
LogP2.16
Rot. Bonds9

About 8-(4-chloro-3-methylphenoxy)-3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-7H-purin-9-ium-2,6-dione

8-(4-chloro-3-methylphenoxy)-3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-7H-purin-9-ium-2,6-dione (PubChem CID 144707265) has the molecular formula C22H28ClN4O6+ and a molecular weight of 479.94 g/mol. Its IUPAC name is 8-(4-chloro-3-methylphenoxy)-3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-7H-purin-9-ium-2,6-dione.

Molecular Properties

Compound Name8-(4-chloro-3-methylphenoxy)-3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-7H-purin-9-ium-2,6-dione
PubChem CID144707265
Molecular FormulaC22H28ClN4O6+
Molecular Weight479.94 g/mol
Exact Mass479.17
IUPAC Name8-(4-chloro-3-methylphenoxy)-3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-7H-purin-9-ium-2,6-dione
SMILESCc1cc(Oc2[nH]c3c(=O)n(CCOCCOC4CCCCO4)c(=O)n(C)c3[nH+]2)ccc1Cl
InChIInChI=1S/C22H27ClN4O6/c1-14-13-15(6-7-16(14)23)33-21-24-18-19(25-21)26(2)22(29)27(20(18)28)8-10-30-11-12-32-17-5-3-4-9-31-17/h6-7,13,17H,3-5,8-12H2,1-2H3,(H,24,25)/p+1
InChIKeyWTDSWFIUHQWHPN-UHFFFAOYSA-O
XLogP2.16
TPSA110.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-3-methylphenoxy)-3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-7H-purin-9-ium-2,6-dione?
The IUPAC name of 8-(4-chloro-3-methylphenoxy)-3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-7H-purin-9-ium-2,6-dione (CID 144707265) is 8-(4-chloro-3-methylphenoxy)-3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-7H-purin-9-ium-2,6-dione.
What is the SMILES notation for 8-(4-chloro-3-methylphenoxy)-3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-7H-purin-9-ium-2,6-dione?
The canonical SMILES for 8-(4-chloro-3-methylphenoxy)-3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-7H-purin-9-ium-2,6-dione is Cc1cc(Oc2[nH]c3c(=O)n(CCOCCOC4CCCCO4)c(=O)n(C)c3[nH+]2)ccc1Cl.
What is the InChIKey of 8-(4-chloro-3-methylphenoxy)-3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-7H-purin-9-ium-2,6-dione?
The InChIKey is WTDSWFIUHQWHPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27ClN4O6/c1-14-13-15(6-7-16(14)23)33-21-24-18-19(25-21)26(2)22(29)27(20(18)28)8-10-30-11-12-32-17-5-3-4-9-31-17/h6-7,13,17H,3-5,8-12H2,1-2H3,(H,24,25)/p+1.
What are the key properties of 8-(4-chloro-3-methylphenoxy)-3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-7H-purin-9-ium-2,6-dione?
8-(4-chloro-3-methylphenoxy)-3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-7H-purin-9-ium-2,6-dione has a molecular weight of 479.94 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-3-methylphenoxy)-3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-7H-purin-9-ium-2,6-dione is sourced from PubChem (CID 144707265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).