[3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide

C10H21N6O+3 — CID 6956600

IUPAC[3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide
SMILESN#CNC1=[NH+]C[NH+](CC[NH+]2CCOCC2)CN1
InChIInChI=1S/C10H18N6O/c11-7-12-10-13-8-16(9-14-10)2-1-15-3-5-17-6-4-15/h1-6,8-9H2,(H2,12,13,14)/p+3
InChIKeyWLUNUDKQTVHRPW-UHFFFAOYSA-Q
MW241.32 g/mol
LogP-6.19
Rot. Bonds3

About [3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide

[3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide (PubChem CID 6956600) has the molecular formula C10H21N6O+3 and a molecular weight of 241.32 g/mol. Its IUPAC name is [3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide.

Molecular Properties

Compound Name[3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide
PubChem CID6956600
Molecular FormulaC10H21N6O+3
Molecular Weight241.32 g/mol
Exact Mass241.18
IUPAC Name[3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide
SMILESN#CNC1=[NH+]C[NH+](CC[NH+]2CCOCC2)CN1
InChIInChI=1S/C10H18N6O/c11-7-12-10-13-8-16(9-14-10)2-1-15-3-5-17-6-4-15/h1-6,8-9H2,(H2,12,13,14)/p+3
InChIKeyWLUNUDKQTVHRPW-UHFFFAOYSA-Q
XLogP-6.19
TPSA79.93 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 5-6.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide?
The IUPAC name of [3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide (CID 6956600) is [3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide.
What is the SMILES notation for [3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide?
The canonical SMILES for [3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide is N#CNC1=[NH+]C[NH+](CC[NH+]2CCOCC2)CN1.
What is the InChIKey of [3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide?
The InChIKey is WLUNUDKQTVHRPW-UHFFFAOYSA-Q. The full InChI is InChI=1S/C10H18N6O/c11-7-12-10-13-8-16(9-14-10)2-1-15-3-5-17-6-4-15/h1-6,8-9H2,(H2,12,13,14)/p+3.
What are the key properties of [3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide?
[3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide has a molecular weight of 241.32 g/mol, XLogP of -6.19, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide is sourced from PubChem (CID 6956600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).