3,4-dimethoxy-4-(2H-1,3,5-triazin-1-ylmethyl)morpholin-4-ium

C10H19N4O3+ — CID 152505898

IUPAC3,4-dimethoxy-4-(2H-1,3,5-triazin-1-ylmethyl)morpholin-4-ium
SMILESCOC1COCC[N+]1(CN1C=NC=NC1)OC
InChIInChI=1S/C10H19N4O3/c1-15-10-5-17-4-3-14(10,16-2)9-13-7-11-6-12-8-13/h6-7,10H,3-5,8-9H2,1-2H3/q+1
InChIKeyYELKSKPVUNGKNG-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.35
Rot. Bonds4

About 3,4-dimethoxy-4-(2H-1,3,5-triazin-1-ylmethyl)morpholin-4-ium

3,4-dimethoxy-4-(2H-1,3,5-triazin-1-ylmethyl)morpholin-4-ium (PubChem CID 152505898) has the molecular formula C10H19N4O3+ and a molecular weight of 243.29 g/mol. Its IUPAC name is 3,4-dimethoxy-4-(2H-1,3,5-triazin-1-ylmethyl)morpholin-4-ium.

Molecular Properties

Compound Name3,4-dimethoxy-4-(2H-1,3,5-triazin-1-ylmethyl)morpholin-4-ium
PubChem CID152505898
Molecular FormulaC10H19N4O3+
Molecular Weight243.29 g/mol
Exact Mass243.15
IUPAC Name3,4-dimethoxy-4-(2H-1,3,5-triazin-1-ylmethyl)morpholin-4-ium
SMILESCOC1COCC[N+]1(CN1C=NC=NC1)OC
InChIInChI=1S/C10H19N4O3/c1-15-10-5-17-4-3-14(10,16-2)9-13-7-11-6-12-8-13/h6-7,10H,3-5,8-9H2,1-2H3/q+1
InChIKeyYELKSKPVUNGKNG-UHFFFAOYSA-N
XLogP-0.35
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3,4-dimethoxy-4-(2H-1,3,5-triazin-1-ylmethyl)morpholin-4-ium?
The IUPAC name of 3,4-dimethoxy-4-(2H-1,3,5-triazin-1-ylmethyl)morpholin-4-ium (CID 152505898) is 3,4-dimethoxy-4-(2H-1,3,5-triazin-1-ylmethyl)morpholin-4-ium.
What is the SMILES notation for 3,4-dimethoxy-4-(2H-1,3,5-triazin-1-ylmethyl)morpholin-4-ium?
The canonical SMILES for 3,4-dimethoxy-4-(2H-1,3,5-triazin-1-ylmethyl)morpholin-4-ium is COC1COCC[N+]1(CN1C=NC=NC1)OC.
What is the InChIKey of 3,4-dimethoxy-4-(2H-1,3,5-triazin-1-ylmethyl)morpholin-4-ium?
The InChIKey is YELKSKPVUNGKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N4O3/c1-15-10-5-17-4-3-14(10,16-2)9-13-7-11-6-12-8-13/h6-7,10H,3-5,8-9H2,1-2H3/q+1.
What are the key properties of 3,4-dimethoxy-4-(2H-1,3,5-triazin-1-ylmethyl)morpholin-4-ium?
3,4-dimethoxy-4-(2H-1,3,5-triazin-1-ylmethyl)morpholin-4-ium has a molecular weight of 243.29 g/mol, XLogP of -0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-4-(2H-1,3,5-triazin-1-ylmethyl)morpholin-4-ium is sourced from PubChem (CID 152505898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).