8-(ethylamino)-7-hexyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C15H26N5O2+ — CID 78202610

IUPAC8-(ethylamino)-7-hexyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCCCCC[N+]1=C(NCC)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C15H25N5O2/c1-5-7-8-9-10-20-11-12(17-14(20)16-6-2)18(3)15(22)19(4)13(11)21/h11H,5-10H2,1-4H3/p+1
InChIKeyWYIMEGSCCSPIQB-UHFFFAOYSA-O
MW308.41 g/mol
LogP0.85
Rot. Bonds6

About 8-(ethylamino)-7-hexyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione

8-(ethylamino)-7-hexyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78202610) has the molecular formula C15H26N5O2+ and a molecular weight of 308.41 g/mol. Its IUPAC name is 8-(ethylamino)-7-hexyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(ethylamino)-7-hexyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78202610
Molecular FormulaC15H26N5O2+
Molecular Weight308.41 g/mol
Exact Mass308.21
IUPAC Name8-(ethylamino)-7-hexyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCCCCC[N+]1=C(NCC)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C15H25N5O2/c1-5-7-8-9-10-20-11-12(17-14(20)16-6-2)18(3)15(22)19(4)13(11)21/h11H,5-10H2,1-4H3/p+1
InChIKeyWYIMEGSCCSPIQB-UHFFFAOYSA-O
XLogP0.85
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 50.85
H-Bond Donors ≤ 51
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'}

Analyze 8-(ethylamino)-7-hexyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
(3S)-3-amino-6-(1-aminoethylideneamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide
CID 11729620
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269336
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
(3S)-3-amino-N-[(2Z)-2-carbamoylimino-1-methyl-4-oxo-1,3-diazinan-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide
CID 135542700
3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione
CID 24869251
8-(dicyclopropylmethyl)-3-propyl-1-(111C)propyl-5,7-dihydro-4H-purine-2,6-dione
CID 450777
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate
CID 134849543

Frequently Asked Questions

What is the IUPAC name of 8-(ethylamino)-7-hexyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(ethylamino)-7-hexyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 78202610) is 8-(ethylamino)-7-hexyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(ethylamino)-7-hexyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(ethylamino)-7-hexyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CCCCCC[N+]1=C(NCC)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-(ethylamino)-7-hexyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is WYIMEGSCCSPIQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H25N5O2/c1-5-7-8-9-10-20-11-12(17-14(20)16-6-2)18(3)15(22)19(4)13(11)21/h11H,5-10H2,1-4H3/p+1.
What are the key properties of 8-(ethylamino)-7-hexyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-(ethylamino)-7-hexyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 308.41 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(ethylamino)-7-hexyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78202610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).