but-1-ene;2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),12,14-triene

C16H28N4 — CID 122553501

IUPACbut-1-ene;2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),12,14-triene
SMILESC=CCC.c1ccc2c(c1)NCCNCCNCCN2
InChIInChI=1S/C12H20N4.C4H8/c1-2-4-12-11(3-1)15-9-7-13-5-6-14-8-10-16-12;1-3-4-2/h1-4,13-16H,5-10H2;3H,1,4H2,2H3
InChIKeySYJXLWDLQUKUPB-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.29
Rot. Bonds1

About but-1-ene;2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),12,14-triene

but-1-ene;2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),12,14-triene (PubChem CID 122553501) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is but-1-ene;2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),12,14-triene.

Molecular Properties

Compound Namebut-1-ene;2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),12,14-triene
PubChem CID122553501
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Namebut-1-ene;2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),12,14-triene
SMILESC=CCC.c1ccc2c(c1)NCCNCCNCCN2
InChIInChI=1S/C12H20N4.C4H8/c1-2-4-12-11(3-1)15-9-7-13-5-6-14-8-10-16-12;1-3-4-2/h1-4,13-16H,5-10H2;3H,1,4H2,2H3
InChIKeySYJXLWDLQUKUPB-UHFFFAOYSA-N
XLogP2.29
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),12,14-triene?
The IUPAC name of but-1-ene;2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),12,14-triene (CID 122553501) is but-1-ene;2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),12,14-triene.
What is the SMILES notation for but-1-ene;2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),12,14-triene?
The canonical SMILES for but-1-ene;2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),12,14-triene is C=CCC.c1ccc2c(c1)NCCNCCNCCN2.
What is the InChIKey of but-1-ene;2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),12,14-triene?
The InChIKey is SYJXLWDLQUKUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4.C4H8/c1-2-4-12-11(3-1)15-9-7-13-5-6-14-8-10-16-12;1-3-4-2/h1-4,13-16H,5-10H2;3H,1,4H2,2H3.
What are the key properties of but-1-ene;2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),12,14-triene?
but-1-ene;2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),12,14-triene has a molecular weight of 276.43 g/mol, XLogP of 2.29, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),12,14-triene is sourced from PubChem (CID 122553501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).