8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purine-2,6-dione

C22H31N6O3+ — CID 74688335

IUPAC8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purine-2,6-dione
SMILESCCN1CC[N+](=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CCCOc2ccccc2)CC1
InChIInChI=1S/C22H31N6O3/c1-4-26-12-14-27(15-13-26)21-23-19-18(20(29)25(3)22(30)24(19)2)28(21)11-8-16-31-17-9-6-5-7-10-17/h5-7,9-10,18H,4,8,11-16H2,1-3H3/q+1
InChIKeyFEPROJMSILLUPB-UHFFFAOYSA-N
MW427.53 g/mol
LogP0.77
Rot. Bonds6

About 8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purine-2,6-dione

8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purine-2,6-dione (PubChem CID 74688335) has the molecular formula C22H31N6O3+ and a molecular weight of 427.53 g/mol. Its IUPAC name is 8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purine-2,6-dione.

Molecular Properties

Compound Name8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purine-2,6-dione
PubChem CID74688335
Molecular FormulaC22H31N6O3+
Molecular Weight427.53 g/mol
Exact Mass427.25
IUPAC Name8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purine-2,6-dione
SMILESCCN1CC[N+](=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CCCOc2ccccc2)CC1
InChIInChI=1S/C22H31N6O3/c1-4-26-12-14-27(15-13-26)21-23-19-18(20(29)25(3)22(30)24(19)2)28(21)11-8-16-31-17-9-6-5-7-10-17/h5-7,9-10,18H,4,8,11-16H2,1-3H3/q+1
InChIKeyFEPROJMSILLUPB-UHFFFAOYSA-N
XLogP0.77
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purine-2,6-dione?
The IUPAC name of 8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purine-2,6-dione (CID 74688335) is 8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purine-2,6-dione.
What is the SMILES notation for 8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purine-2,6-dione?
The canonical SMILES for 8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purine-2,6-dione is CCN1CC[N+](=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CCCOc2ccccc2)CC1.
What is the InChIKey of 8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purine-2,6-dione?
The InChIKey is FEPROJMSILLUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N6O3/c1-4-26-12-14-27(15-13-26)21-23-19-18(20(29)25(3)22(30)24(19)2)28(21)11-8-16-31-17-9-6-5-7-10-17/h5-7,9-10,18H,4,8,11-16H2,1-3H3/q+1.
What are the key properties of 8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purine-2,6-dione?
8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purine-2,6-dione has a molecular weight of 427.53 g/mol, XLogP of 0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purine-2,6-dione is sourced from PubChem (CID 74688335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).