3-ethenyl-5-hexyl-4-imino-1-methyl-1,3,5-triazinan-2-one

C12H22N4O — CID 163670819

IUPAC3-ethenyl-5-hexyl-4-imino-1-methyl-1,3,5-triazinan-2-one
SMILES[H]/N=C1/N(CCCCCC)CN(C)C(=O)N1C=C
InChIInChI=1S/C12H22N4O/c1-4-6-7-8-9-15-10-14(3)12(17)16(5-2)11(15)13/h5,13H,2,4,6-10H2,1,3H3/b13-11-
InChIKeyJCJFTIQHZUIRBO-QBFSEMIESA-N
MW238.33 g/mol
LogP2.27
Rot. Bonds6

About 3-ethenyl-5-hexyl-4-imino-1-methyl-1,3,5-triazinan-2-one

3-ethenyl-5-hexyl-4-imino-1-methyl-1,3,5-triazinan-2-one (PubChem CID 163670819) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-ethenyl-5-hexyl-4-imino-1-methyl-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name3-ethenyl-5-hexyl-4-imino-1-methyl-1,3,5-triazinan-2-one
PubChem CID163670819
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name3-ethenyl-5-hexyl-4-imino-1-methyl-1,3,5-triazinan-2-one
SMILES[H]/N=C1/N(CCCCCC)CN(C)C(=O)N1C=C
InChIInChI=1S/C12H22N4O/c1-4-6-7-8-9-15-10-14(3)12(17)16(5-2)11(15)13/h5,13H,2,4,6-10H2,1,3H3/b13-11-
InChIKeyJCJFTIQHZUIRBO-QBFSEMIESA-N
XLogP2.27
TPSA50.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-5-hexyl-4-imino-1-methyl-1,3,5-triazinan-2-one?
The IUPAC name of 3-ethenyl-5-hexyl-4-imino-1-methyl-1,3,5-triazinan-2-one (CID 163670819) is 3-ethenyl-5-hexyl-4-imino-1-methyl-1,3,5-triazinan-2-one.
What is the SMILES notation for 3-ethenyl-5-hexyl-4-imino-1-methyl-1,3,5-triazinan-2-one?
The canonical SMILES for 3-ethenyl-5-hexyl-4-imino-1-methyl-1,3,5-triazinan-2-one is [H]/N=C1/N(CCCCCC)CN(C)C(=O)N1C=C.
What is the InChIKey of 3-ethenyl-5-hexyl-4-imino-1-methyl-1,3,5-triazinan-2-one?
The InChIKey is JCJFTIQHZUIRBO-QBFSEMIESA-N. The full InChI is InChI=1S/C12H22N4O/c1-4-6-7-8-9-15-10-14(3)12(17)16(5-2)11(15)13/h5,13H,2,4,6-10H2,1,3H3/b13-11-.
What are the key properties of 3-ethenyl-5-hexyl-4-imino-1-methyl-1,3,5-triazinan-2-one?
3-ethenyl-5-hexyl-4-imino-1-methyl-1,3,5-triazinan-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-5-hexyl-4-imino-1-methyl-1,3,5-triazinan-2-one is sourced from PubChem (CID 163670819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).