4-methyl-2-octyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione

C16H25N4O2S+ — CID 78294576

IUPAC4-methyl-2-octyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione
SMILESCCCCCCCCN1C(=O)C2C(=NC3=[N+]2CCS3)N(C)C1=O
InChIInChI=1S/C16H25N4O2S/c1-3-4-5-6-7-8-9-20-14(21)12-13(18(2)16(20)22)17-15-19(12)10-11-23-15/h12H,3-11H2,1-2H3/q+1
InChIKeyVNCSDOVWMBWCNZ-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.14
Rot. Bonds7

About 4-methyl-2-octyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione

4-methyl-2-octyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione (PubChem CID 78294576) has the molecular formula C16H25N4O2S+ and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-methyl-2-octyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione.

Molecular Properties

Compound Name4-methyl-2-octyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione
PubChem CID78294576
Molecular FormulaC16H25N4O2S+
Molecular Weight337.47 g/mol
Exact Mass337.17
IUPAC Name4-methyl-2-octyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione
SMILESCCCCCCCCN1C(=O)C2C(=NC3=[N+]2CCS3)N(C)C1=O
InChIInChI=1S/C16H25N4O2S/c1-3-4-5-6-7-8-9-20-14(21)12-13(18(2)16(20)22)17-15-19(12)10-11-23-15/h12H,3-11H2,1-2H3/q+1
InChIKeyVNCSDOVWMBWCNZ-UHFFFAOYSA-N
XLogP2.14
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.14
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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Related Compounds

2-decyl-4-methyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione
CID 78302962
1,7-dibutyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999435
1-(3-hydroxypropyl)-3,9-dimethyl-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73393970
1-hexyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999674
7-butyl-3,9-dimethyl-1-(2-methylprop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999438
(3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
CID 46201750
5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
CID 75146607
2-butyl-6-ethyl-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73281012
1-butyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999344
3,9-dimethyl-1-(2-piperidin-1-ylethyl)-7-propyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999422
6-(4-ethoxyphenyl)-4-methyl-2-propyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78369644
3,9-dimethyl-1-(2-morpholin-4-ylethyl)-7-propyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999423

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-octyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione?
The IUPAC name of 4-methyl-2-octyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione (CID 78294576) is 4-methyl-2-octyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione.
What is the SMILES notation for 4-methyl-2-octyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione?
The canonical SMILES for 4-methyl-2-octyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione is CCCCCCCCN1C(=O)C2C(=NC3=[N+]2CCS3)N(C)C1=O.
What is the InChIKey of 4-methyl-2-octyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione?
The InChIKey is VNCSDOVWMBWCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N4O2S/c1-3-4-5-6-7-8-9-20-14(21)12-13(18(2)16(20)22)17-15-19(12)10-11-23-15/h12H,3-11H2,1-2H3/q+1.
What are the key properties of 4-methyl-2-octyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione?
4-methyl-2-octyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione has a molecular weight of 337.47 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-octyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione is sourced from PubChem (CID 78294576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).