8-[3-[2-(azepan-1-yl)-2-oxoethoxy]-4-methoxyphenyl]-1,3-dimethylpurin-3-ium-2,6-dione

C22H26N5O5+ — CID 118986908

IUPAC8-[3-[2-(azepan-1-yl)-2-oxoethoxy]-4-methoxyphenyl]-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCOc1ccc(C2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)cc1OCC(=O)N1CCCCCC1
InChIInChI=1S/C22H26N5O5/c1-25-20-18(21(29)26(2)22(25)30)23-19(24-20)14-8-9-15(31-3)16(12-14)32-13-17(28)27-10-6-4-5-7-11-27/h8-9,12H,4-7,10-11,13H2,1-3H3/q+1
InChIKeyBKGKWNLAUGQTRI-UHFFFAOYSA-N
MW440.48 g/mol
LogP1.31
Rot. Bonds5

About 8-[3-[2-(azepan-1-yl)-2-oxoethoxy]-4-methoxyphenyl]-1,3-dimethylpurin-3-ium-2,6-dione

8-[3-[2-(azepan-1-yl)-2-oxoethoxy]-4-methoxyphenyl]-1,3-dimethylpurin-3-ium-2,6-dione (PubChem CID 118986908) has the molecular formula C22H26N5O5+ and a molecular weight of 440.48 g/mol. Its IUPAC name is 8-[3-[2-(azepan-1-yl)-2-oxoethoxy]-4-methoxyphenyl]-1,3-dimethylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name8-[3-[2-(azepan-1-yl)-2-oxoethoxy]-4-methoxyphenyl]-1,3-dimethylpurin-3-ium-2,6-dione
PubChem CID118986908
Molecular FormulaC22H26N5O5+
Molecular Weight440.48 g/mol
Exact Mass440.19
IUPAC Name8-[3-[2-(azepan-1-yl)-2-oxoethoxy]-4-methoxyphenyl]-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCOc1ccc(C2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)cc1OCC(=O)N1CCCCCC1
InChIInChI=1S/C22H26N5O5/c1-25-20-18(21(29)26(2)22(25)30)23-19(24-20)14-8-9-15(31-3)16(12-14)32-13-17(28)27-10-6-4-5-7-11-27/h8-9,12H,4-7,10-11,13H2,1-3H3/q+1
InChIKeyBKGKWNLAUGQTRI-UHFFFAOYSA-N
XLogP1.31
TPSA103.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 8-[3-[2-(azepan-1-yl)-2-oxoethoxy]-4-methoxyphenyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The IUPAC name of 8-[3-[2-(azepan-1-yl)-2-oxoethoxy]-4-methoxyphenyl]-1,3-dimethylpurin-3-ium-2,6-dione (CID 118986908) is 8-[3-[2-(azepan-1-yl)-2-oxoethoxy]-4-methoxyphenyl]-1,3-dimethylpurin-3-ium-2,6-dione.
What is the SMILES notation for 8-[3-[2-(azepan-1-yl)-2-oxoethoxy]-4-methoxyphenyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The canonical SMILES for 8-[3-[2-(azepan-1-yl)-2-oxoethoxy]-4-methoxyphenyl]-1,3-dimethylpurin-3-ium-2,6-dione is COc1ccc(C2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)cc1OCC(=O)N1CCCCCC1.
What is the InChIKey of 8-[3-[2-(azepan-1-yl)-2-oxoethoxy]-4-methoxyphenyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The InChIKey is BKGKWNLAUGQTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N5O5/c1-25-20-18(21(29)26(2)22(25)30)23-19(24-20)14-8-9-15(31-3)16(12-14)32-13-17(28)27-10-6-4-5-7-11-27/h8-9,12H,4-7,10-11,13H2,1-3H3/q+1.
What are the key properties of 8-[3-[2-(azepan-1-yl)-2-oxoethoxy]-4-methoxyphenyl]-1,3-dimethylpurin-3-ium-2,6-dione?
8-[3-[2-(azepan-1-yl)-2-oxoethoxy]-4-methoxyphenyl]-1,3-dimethylpurin-3-ium-2,6-dione has a molecular weight of 440.48 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-(azepan-1-yl)-2-oxoethoxy]-4-methoxyphenyl]-1,3-dimethylpurin-3-ium-2,6-dione is sourced from PubChem (CID 118986908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).