1-dodecyl-6,7-dihydro-3H-purin-1-ium

C17H31N4+ — CID 173190763

IUPAC1-dodecyl-6,7-dihydro-3H-purin-1-ium
SMILESCCCCCCCCCCCC[N+]1=CNc2nc[nH]c2C1
InChIInChI=1S/C17H30N4/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-16-17(20-15-21)19-14-18-16/h14-15H,2-13H2,1H3,(H,18,19)/p+1
InChIKeyIBNXRMFFMWHFFF-UHFFFAOYSA-O
MW291.46 g/mol
LogP4.30
Rot. Bonds11

About 1-dodecyl-6,7-dihydro-3H-purin-1-ium

1-dodecyl-6,7-dihydro-3H-purin-1-ium (PubChem CID 173190763) has the molecular formula C17H31N4+ and a molecular weight of 291.46 g/mol. Its IUPAC name is 1-dodecyl-6,7-dihydro-3H-purin-1-ium.

Molecular Properties

Compound Name1-dodecyl-6,7-dihydro-3H-purin-1-ium
PubChem CID173190763
Molecular FormulaC17H31N4+
Molecular Weight291.46 g/mol
Exact Mass291.25
IUPAC Name1-dodecyl-6,7-dihydro-3H-purin-1-ium
SMILESCCCCCCCCCCCC[N+]1=CNc2nc[nH]c2C1
InChIInChI=1S/C17H30N4/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-16-17(20-15-21)19-14-18-16/h14-15H,2-13H2,1H3,(H,18,19)/p+1
InChIKeyIBNXRMFFMWHFFF-UHFFFAOYSA-O
XLogP4.30
TPSA43.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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CID 70272813
5-pentyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole
CID 134313832
3-hexadecyl-5-methyl-1H-imidazol-3-ium
CID 14157056
4-heptyl-5-methyl-1H-imidazole
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5,6-dioctoxy-1H-benzimidazole
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1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
6-pentyl-1H-benzimidazole
CID 58767911
1,3-didodecyl-4,5-dihydroimidazol-1-ium
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CID 66778912
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CID 102190926

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-6,7-dihydro-3H-purin-1-ium?
The IUPAC name of 1-dodecyl-6,7-dihydro-3H-purin-1-ium (CID 173190763) is 1-dodecyl-6,7-dihydro-3H-purin-1-ium.
What is the SMILES notation for 1-dodecyl-6,7-dihydro-3H-purin-1-ium?
The canonical SMILES for 1-dodecyl-6,7-dihydro-3H-purin-1-ium is CCCCCCCCCCCC[N+]1=CNc2nc[nH]c2C1.
What is the InChIKey of 1-dodecyl-6,7-dihydro-3H-purin-1-ium?
The InChIKey is IBNXRMFFMWHFFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H30N4/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-16-17(20-15-21)19-14-18-16/h14-15H,2-13H2,1H3,(H,18,19)/p+1.
What are the key properties of 1-dodecyl-6,7-dihydro-3H-purin-1-ium?
1-dodecyl-6,7-dihydro-3H-purin-1-ium has a molecular weight of 291.46 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-6,7-dihydro-3H-purin-1-ium is sourced from PubChem (CID 173190763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).