3-ethyl-2-[(3-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium

C19H26N8+2 — CID 2250779

IUPAC3-ethyl-2-[(3-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium
SMILESCC[n+]1c(Cc2nn3c(C)cc(C)nc3[n+]2CC)nn2c(C)cc(C)nc21
InChIInChI=1S/C19H26N8/c1-7-24-16(22-26-14(5)9-12(3)20-18(24)26)11-17-23-27-15(6)10-13(4)21-19(27)25(17)8-2/h9-10H,7-8,11H2,1-6H3/q+2
InChIKeyVLFWYLGVRYRTSC-UHFFFAOYSA-N
MW366.47 g/mol
LogP1.21
Rot. Bonds4

About 3-ethyl-2-[(3-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium

3-ethyl-2-[(3-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium (PubChem CID 2250779) has the molecular formula C19H26N8+2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-ethyl-2-[(3-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium.

Molecular Properties

Compound Name3-ethyl-2-[(3-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium
PubChem CID2250779
Molecular FormulaC19H26N8+2
Molecular Weight366.47 g/mol
Exact Mass366.23
IUPAC Name3-ethyl-2-[(3-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium
SMILESCC[n+]1c(Cc2nn3c(C)cc(C)nc3[n+]2CC)nn2c(C)cc(C)nc21
InChIInChI=1S/C19H26N8/c1-7-24-16(22-26-14(5)9-12(3)20-18(24)26)11-17-23-27-15(6)10-13(4)21-19(27)25(17)8-2/h9-10H,7-8,11H2,1-6H3/q+2
InChIKeyVLFWYLGVRYRTSC-UHFFFAOYSA-N
XLogP1.21
TPSA68.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-ethyl-2-[(3-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(3-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium?
The IUPAC name of 3-ethyl-2-[(3-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium (CID 2250779) is 3-ethyl-2-[(3-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium.
What is the SMILES notation for 3-ethyl-2-[(3-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium?
The canonical SMILES for 3-ethyl-2-[(3-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium is CC[n+]1c(Cc2nn3c(C)cc(C)nc3[n+]2CC)nn2c(C)cc(C)nc21.
What is the InChIKey of 3-ethyl-2-[(3-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium?
The InChIKey is VLFWYLGVRYRTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8/c1-7-24-16(22-26-14(5)9-12(3)20-18(24)26)11-17-23-27-15(6)10-13(4)21-19(27)25(17)8-2/h9-10H,7-8,11H2,1-6H3/q+2.
What are the key properties of 3-ethyl-2-[(3-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium?
3-ethyl-2-[(3-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium has a molecular weight of 366.47 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(3-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium is sourced from PubChem (CID 2250779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).