4-N-(2-morpholin-4-ium-4-ylethyl)-6-morpholin-4-yl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

C16H28N7O2+ — CID 2173758

IUPAC4-N-(2-morpholin-4-ium-4-ylethyl)-6-morpholin-4-yl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(NCC[NH+]2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C16H27N7O2/c1-2-3-17-14-19-15(18-4-5-22-6-10-24-11-7-22)21-16(20-14)23-8-12-25-13-9-23/h2H,1,3-13H2,(H2,17,18,19,20,21)/p+1
InChIKeyDACGMYDSHIZEQP-UHFFFAOYSA-O
MW350.45 g/mol
LogP-1.37
Rot. Bonds8

About 4-N-(2-morpholin-4-ium-4-ylethyl)-6-morpholin-4-yl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

4-N-(2-morpholin-4-ium-4-ylethyl)-6-morpholin-4-yl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (PubChem CID 2173758) has the molecular formula C16H28N7O2+ and a molecular weight of 350.45 g/mol. Its IUPAC name is 4-N-(2-morpholin-4-ium-4-ylethyl)-6-morpholin-4-yl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-morpholin-4-ium-4-ylethyl)-6-morpholin-4-yl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
PubChem CID2173758
Molecular FormulaC16H28N7O2+
Molecular Weight350.45 g/mol
Exact Mass350.23
IUPAC Name4-N-(2-morpholin-4-ium-4-ylethyl)-6-morpholin-4-yl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(NCC[NH+]2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C16H27N7O2/c1-2-3-17-14-19-15(18-4-5-22-6-10-24-11-7-22)21-16(20-14)23-8-12-25-13-9-23/h2H,1,3-13H2,(H2,17,18,19,20,21)/p+1
InChIKeyDACGMYDSHIZEQP-UHFFFAOYSA-O
XLogP-1.37
TPSA88.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-morpholin-4-ium-4-ylethyl)-6-morpholin-4-yl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(2-morpholin-4-ium-4-ylethyl)-6-morpholin-4-yl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (CID 2173758) is 4-N-(2-morpholin-4-ium-4-ylethyl)-6-morpholin-4-yl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(2-morpholin-4-ium-4-ylethyl)-6-morpholin-4-yl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(2-morpholin-4-ium-4-ylethyl)-6-morpholin-4-yl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is C=CCNc1nc(NCC[NH+]2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of 4-N-(2-morpholin-4-ium-4-ylethyl)-6-morpholin-4-yl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The InChIKey is DACGMYDSHIZEQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H27N7O2/c1-2-3-17-14-19-15(18-4-5-22-6-10-24-11-7-22)21-16(20-14)23-8-12-25-13-9-23/h2H,1,3-13H2,(H2,17,18,19,20,21)/p+1.
What are the key properties of 4-N-(2-morpholin-4-ium-4-ylethyl)-6-morpholin-4-yl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
4-N-(2-morpholin-4-ium-4-ylethyl)-6-morpholin-4-yl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine has a molecular weight of 350.45 g/mol, XLogP of -1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-morpholin-4-ium-4-ylethyl)-6-morpholin-4-yl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2173758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).