4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride

C13H23ClN4O3 — CID 22590390

IUPAC4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride
SMILESCOc1nc(OC)nc([N+]2(CC(C)C)CCOCC2)n1.[Cl-]
InChIInChI=1S/C13H23N4O3.ClH/c1-10(2)9-17(5-7-20-8-6-17)11-14-12(18-3)16-13(15-11)19-4;/h10H,5-9H2,1-4H3;1H/q+1;/p-1
InChIKeySBFYHQSZIPXABV-UHFFFAOYSA-M
MW318.81 g/mol
LogP-2.11
Rot. Bonds5

About 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride

4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride (PubChem CID 22590390) has the molecular formula C13H23ClN4O3 and a molecular weight of 318.81 g/mol. Its IUPAC name is 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride.

Molecular Properties

Compound Name4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride
PubChem CID22590390
Molecular FormulaC13H23ClN4O3
Molecular Weight318.81 g/mol
Exact Mass318.15
IUPAC Name4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride
SMILESCOc1nc(OC)nc([N+]2(CC(C)C)CCOCC2)n1.[Cl-]
InChIInChI=1S/C13H23N4O3.ClH/c1-10(2)9-17(5-7-20-8-6-17)11-14-12(18-3)16-13(15-11)19-4;/h10H,5-9H2,1-4H3;1H/q+1;/p-1
InChIKeySBFYHQSZIPXABV-UHFFFAOYSA-M
XLogP-2.11
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 5-2.11
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 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride?
The IUPAC name of 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride (CID 22590390) is 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride.
What is the SMILES notation for 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride?
The canonical SMILES for 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride is COc1nc(OC)nc([N+]2(CC(C)C)CCOCC2)n1.[Cl-].
What is the InChIKey of 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride?
The InChIKey is SBFYHQSZIPXABV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H23N4O3.ClH/c1-10(2)9-17(5-7-20-8-6-17)11-14-12(18-3)16-13(15-11)19-4;/h10H,5-9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride?
4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride has a molecular weight of 318.81 g/mol, XLogP of -2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-(2-methylpropyl)morpholin-4-ium chloride is sourced from PubChem (CID 22590390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).