N,N-dimethyl-1-(oxiran-2-yl)methanamine;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

C17H26N4O7 — CID 160936317

IUPACN,N-dimethyl-1-(oxiran-2-yl)methanamine;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCN(C)CC1CO1.O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1
InChIInChI=1S/C12H15N3O6.C5H11NO/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8;1-6(2)3-5-4-7-5/h7-9H,1-6H2;5H,3-4H2,1-2H3
InChIKeySTXQVMQZJFBNOI-UHFFFAOYSA-N
MW398.42 g/mol
LogP-2.69
Rot. Bonds8

About N,N-dimethyl-1-(oxiran-2-yl)methanamine;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

N,N-dimethyl-1-(oxiran-2-yl)methanamine;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 160936317) has the molecular formula C17H26N4O7 and a molecular weight of 398.42 g/mol. Its IUPAC name is N,N-dimethyl-1-(oxiran-2-yl)methanamine;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound NameN,N-dimethyl-1-(oxiran-2-yl)methanamine;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID160936317
Molecular FormulaC17H26N4O7
Molecular Weight398.42 g/mol
Exact Mass398.18
IUPAC NameN,N-dimethyl-1-(oxiran-2-yl)methanamine;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCN(C)CC1CO1.O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1
InChIInChI=1S/C12H15N3O6.C5H11NO/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8;1-6(2)3-5-4-7-5/h7-9H,1-6H2;5H,3-4H2,1-2H3
InChIKeySTXQVMQZJFBNOI-UHFFFAOYSA-N
XLogP-2.69
TPSA119.36 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.42
LogP ≤ 5-2.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(oxiran-2-yl)methanamine;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of N,N-dimethyl-1-(oxiran-2-yl)methanamine;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 160936317) is N,N-dimethyl-1-(oxiran-2-yl)methanamine;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for N,N-dimethyl-1-(oxiran-2-yl)methanamine;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for N,N-dimethyl-1-(oxiran-2-yl)methanamine;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is CN(C)CC1CO1.O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1.
What is the InChIKey of N,N-dimethyl-1-(oxiran-2-yl)methanamine;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is STXQVMQZJFBNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6.C5H11NO/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8;1-6(2)3-5-4-7-5/h7-9H,1-6H2;5H,3-4H2,1-2H3.
What are the key properties of N,N-dimethyl-1-(oxiran-2-yl)methanamine;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
N,N-dimethyl-1-(oxiran-2-yl)methanamine;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 398.42 g/mol, XLogP of -2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(oxiran-2-yl)methanamine;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 160936317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).