8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione

C19H33N6O2+ — CID 75689041

IUPAC8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
SMILESCCN1CCN(CC2=[N+](CCC(C)C)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C19H33N6O2/c1-6-23-9-11-24(12-10-23)13-15-20-17-16(25(15)8-7-14(2)3)18(26)22(5)19(27)21(17)4/h14,16H,6-13H2,1-5H3/q+1
InChIKeyWERHCMIPBIELCS-UHFFFAOYSA-N
MW377.51 g/mol
LogP0.39
Rot. Bonds6

About 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione

8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione (PubChem CID 75689041) has the molecular formula C19H33N6O2+ and a molecular weight of 377.51 g/mol. Its IUPAC name is 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
PubChem CID75689041
Molecular FormulaC19H33N6O2+
Molecular Weight377.51 g/mol
Exact Mass377.27
IUPAC Name8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
SMILESCCN1CCN(CC2=[N+](CCC(C)C)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C19H33N6O2/c1-6-23-9-11-24(12-10-23)13-15-20-17-16(25(15)8-7-14(2)3)18(26)22(5)19(27)21(17)4/h14,16H,6-13H2,1-5H3/q+1
InChIKeyWERHCMIPBIELCS-UHFFFAOYSA-N
XLogP0.39
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione (CID 75689041) is 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione is CCN1CCN(CC2=[N+](CCC(C)C)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1.
What is the InChIKey of 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is WERHCMIPBIELCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N6O2/c1-6-23-9-11-24(12-10-23)13-15-20-17-16(25(15)8-7-14(2)3)18(26)22(5)19(27)21(17)4/h14,16H,6-13H2,1-5H3/q+1.
What are the key properties of 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione?
8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 377.51 g/mol, XLogP of 0.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75689041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).