4-[2-[[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]amino]ethyl]phenolate

C22H21Cl2N5O3 — CID 1397954

IUPAC4-[2-[[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]amino]ethyl]phenolate
SMILESCn1c(=O)c2c([nH]c(NCCc3ccc([O-])cc3)[n+]2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C22H21Cl2N5O3/c1-27-19-18(20(31)28(2)22(27)32)29(12-14-5-6-15(23)11-17(14)24)21(26-19)25-10-9-13-3-7-16(30)8-4-13/h3-8,11H,9-10,12H2,1-2H3,(H2,25,26,30,31)
InChIKeyKZIWQBKOXAOVPX-UHFFFAOYSA-N
MW474.35 g/mol
LogP1.94
Rot. Bonds6

About 4-[2-[[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]amino]ethyl]phenolate

4-[2-[[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]amino]ethyl]phenolate (PubChem CID 1397954) has the molecular formula C22H21Cl2N5O3 and a molecular weight of 474.35 g/mol. Its IUPAC name is 4-[2-[[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]amino]ethyl]phenolate.

Molecular Properties

Compound Name4-[2-[[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]amino]ethyl]phenolate
PubChem CID1397954
Molecular FormulaC22H21Cl2N5O3
Molecular Weight474.35 g/mol
Exact Mass473.10
IUPAC Name4-[2-[[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]amino]ethyl]phenolate
SMILESCn1c(=O)c2c([nH]c(NCCc3ccc([O-])cc3)[n+]2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C22H21Cl2N5O3/c1-27-19-18(20(31)28(2)22(27)32)29(12-14-5-6-15(23)11-17(14)24)21(26-19)25-10-9-13-3-7-16(30)8-4-13/h3-8,11H,9-10,12H2,1-2H3,(H2,25,26,30,31)
InChIKeyKZIWQBKOXAOVPX-UHFFFAOYSA-N
XLogP1.94
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]amino]ethyl]phenolate?
The IUPAC name of 4-[2-[[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]amino]ethyl]phenolate (CID 1397954) is 4-[2-[[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]amino]ethyl]phenolate.
What is the SMILES notation for 4-[2-[[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]amino]ethyl]phenolate?
The canonical SMILES for 4-[2-[[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]amino]ethyl]phenolate is Cn1c(=O)c2c([nH]c(NCCc3ccc([O-])cc3)[n+]2Cc2ccc(Cl)cc2Cl)n(C)c1=O.
What is the InChIKey of 4-[2-[[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]amino]ethyl]phenolate?
The InChIKey is KZIWQBKOXAOVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O3/c1-27-19-18(20(31)28(2)22(27)32)29(12-14-5-6-15(23)11-17(14)24)21(26-19)25-10-9-13-3-7-16(30)8-4-13/h3-8,11H,9-10,12H2,1-2H3,(H2,25,26,30,31).
What are the key properties of 4-[2-[[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]amino]ethyl]phenolate?
4-[2-[[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]amino]ethyl]phenolate has a molecular weight of 474.35 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]amino]ethyl]phenolate is sourced from PubChem (CID 1397954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).