1,1,3-tris(prop-2-enyl)-1,3,5-triazinan-1-ium

C12H22N3+ — CID 57068231

IUPAC1,1,3-tris(prop-2-enyl)-1,3,5-triazinan-1-ium
SMILESC=CCN1CNC[N+](CC=C)(CC=C)C1
InChIInChI=1S/C12H22N3/c1-4-7-14-10-13-11-15(12-14,8-5-2)9-6-3/h4-6,13H,1-3,7-12H2/q+1
InChIKeyHNBQMGGEETUCJL-UHFFFAOYSA-N
MW208.33 g/mol
LogP1.14
Rot. Bonds6

About 1,1,3-tris(prop-2-enyl)-1,3,5-triazinan-1-ium

1,1,3-tris(prop-2-enyl)-1,3,5-triazinan-1-ium (PubChem CID 57068231) has the molecular formula C12H22N3+ and a molecular weight of 208.33 g/mol. Its IUPAC name is 1,1,3-tris(prop-2-enyl)-1,3,5-triazinan-1-ium.

Molecular Properties

Compound Name1,1,3-tris(prop-2-enyl)-1,3,5-triazinan-1-ium
PubChem CID57068231
Molecular FormulaC12H22N3+
Molecular Weight208.33 g/mol
Exact Mass208.18
IUPAC Name1,1,3-tris(prop-2-enyl)-1,3,5-triazinan-1-ium
SMILESC=CCN1CNC[N+](CC=C)(CC=C)C1
InChIInChI=1S/C12H22N3/c1-4-7-14-10-13-11-15(12-14,8-5-2)9-6-3/h4-6,13H,1-3,7-12H2/q+1
InChIKeyHNBQMGGEETUCJL-UHFFFAOYSA-N
XLogP1.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-tris(prop-2-enyl)-1,3,5-triazinan-1-ium?
The IUPAC name of 1,1,3-tris(prop-2-enyl)-1,3,5-triazinan-1-ium (CID 57068231) is 1,1,3-tris(prop-2-enyl)-1,3,5-triazinan-1-ium.
What is the SMILES notation for 1,1,3-tris(prop-2-enyl)-1,3,5-triazinan-1-ium?
The canonical SMILES for 1,1,3-tris(prop-2-enyl)-1,3,5-triazinan-1-ium is C=CCN1CNC[N+](CC=C)(CC=C)C1.
What is the InChIKey of 1,1,3-tris(prop-2-enyl)-1,3,5-triazinan-1-ium?
The InChIKey is HNBQMGGEETUCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N3/c1-4-7-14-10-13-11-15(12-14,8-5-2)9-6-3/h4-6,13H,1-3,7-12H2/q+1.
What are the key properties of 1,1,3-tris(prop-2-enyl)-1,3,5-triazinan-1-ium?
1,1,3-tris(prop-2-enyl)-1,3,5-triazinan-1-ium has a molecular weight of 208.33 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tris(prop-2-enyl)-1,3,5-triazinan-1-ium is sourced from PubChem (CID 57068231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).