2-(1-ethylpiperidin-1-ium-1-yl)-4,6-dimethoxy-1,3,5-triazine chloride

C12H21ClN4O2 — CID 18420104

IUPAC2-(1-ethylpiperidin-1-ium-1-yl)-4,6-dimethoxy-1,3,5-triazine chloride
SMILESCC[N+]1(c2nc(OC)nc(OC)n2)CCCCC1.[Cl-]
InChIInChI=1S/C12H21N4O2.ClH/c1-4-16(8-6-5-7-9-16)10-13-11(17-2)15-12(14-10)18-3;/h4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyYNLGZKDNKFTEDD-UHFFFAOYSA-M
MW288.78 g/mol
LogP-1.60
Rot. Bonds4

About 2-(1-ethylpiperidin-1-ium-1-yl)-4,6-dimethoxy-1,3,5-triazine chloride

2-(1-ethylpiperidin-1-ium-1-yl)-4,6-dimethoxy-1,3,5-triazine chloride (PubChem CID 18420104) has the molecular formula C12H21ClN4O2 and a molecular weight of 288.78 g/mol. Its IUPAC name is 2-(1-ethylpiperidin-1-ium-1-yl)-4,6-dimethoxy-1,3,5-triazine chloride.

Molecular Properties

Compound Name2-(1-ethylpiperidin-1-ium-1-yl)-4,6-dimethoxy-1,3,5-triazine chloride
PubChem CID18420104
Molecular FormulaC12H21ClN4O2
Molecular Weight288.78 g/mol
Exact Mass288.14
IUPAC Name2-(1-ethylpiperidin-1-ium-1-yl)-4,6-dimethoxy-1,3,5-triazine chloride
SMILESCC[N+]1(c2nc(OC)nc(OC)n2)CCCCC1.[Cl-]
InChIInChI=1S/C12H21N4O2.ClH/c1-4-16(8-6-5-7-9-16)10-13-11(17-2)15-12(14-10)18-3;/h4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyYNLGZKDNKFTEDD-UHFFFAOYSA-M
XLogP-1.60
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 5-1.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpiperidin-1-ium-1-yl)-4,6-dimethoxy-1,3,5-triazine chloride?
The IUPAC name of 2-(1-ethylpiperidin-1-ium-1-yl)-4,6-dimethoxy-1,3,5-triazine chloride (CID 18420104) is 2-(1-ethylpiperidin-1-ium-1-yl)-4,6-dimethoxy-1,3,5-triazine chloride.
What is the SMILES notation for 2-(1-ethylpiperidin-1-ium-1-yl)-4,6-dimethoxy-1,3,5-triazine chloride?
The canonical SMILES for 2-(1-ethylpiperidin-1-ium-1-yl)-4,6-dimethoxy-1,3,5-triazine chloride is CC[N+]1(c2nc(OC)nc(OC)n2)CCCCC1.[Cl-].
What is the InChIKey of 2-(1-ethylpiperidin-1-ium-1-yl)-4,6-dimethoxy-1,3,5-triazine chloride?
The InChIKey is YNLGZKDNKFTEDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21N4O2.ClH/c1-4-16(8-6-5-7-9-16)10-13-11(17-2)15-12(14-10)18-3;/h4-9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(1-ethylpiperidin-1-ium-1-yl)-4,6-dimethoxy-1,3,5-triazine chloride?
2-(1-ethylpiperidin-1-ium-1-yl)-4,6-dimethoxy-1,3,5-triazine chloride has a molecular weight of 288.78 g/mol, XLogP of -1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpiperidin-1-ium-1-yl)-4,6-dimethoxy-1,3,5-triazine chloride is sourced from PubChem (CID 18420104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).