(4Z)-1,9,12-triazabicyclo[7.6.2]heptadeca-4,11-diene

C14H25N3 — CID 142131865

IUPAC(4Z)-1,9,12-triazabicyclo[7.6.2]heptadeca-4,11-diene
SMILESC1=C\CCN2CCC/N=C/CN(CCC/1)CC2
InChIInChI=1S/C14H25N3/c1-2-4-9-16-11-6-7-15-8-12-17(14-13-16)10-5-3-1/h1-2,8H,3-7,9-14H2/b2-1-,15-8+
InChIKeyNBZSAROQCILEQP-MJJJXJDASA-N
MW235.37 g/mol
LogP1.80
Rot. Bonds

About (4Z)-1,9,12-triazabicyclo[7.6.2]heptadeca-4,11-diene

(4Z)-1,9,12-triazabicyclo[7.6.2]heptadeca-4,11-diene (PubChem CID 142131865) has the molecular formula C14H25N3 and a molecular weight of 235.37 g/mol. Its IUPAC name is (4Z)-1,9,12-triazabicyclo[7.6.2]heptadeca-4,11-diene.

Molecular Properties

Compound Name(4Z)-1,9,12-triazabicyclo[7.6.2]heptadeca-4,11-diene
PubChem CID142131865
Molecular FormulaC14H25N3
Molecular Weight235.37 g/mol
Exact Mass235.20
IUPAC Name(4Z)-1,9,12-triazabicyclo[7.6.2]heptadeca-4,11-diene
SMILESC1=C\CCN2CCC/N=C/CN(CCC/1)CC2
InChIInChI=1S/C14H25N3/c1-2-4-9-16-11-6-7-15-8-12-17(14-13-16)10-5-3-1/h1-2,8H,3-7,9-14H2/b2-1-,15-8+
InChIKeyNBZSAROQCILEQP-MJJJXJDASA-N
XLogP1.80
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4Z)-1,9,12-triazabicyclo[7.6.2]heptadeca-4,11-diene?
The IUPAC name of (4Z)-1,9,12-triazabicyclo[7.6.2]heptadeca-4,11-diene (CID 142131865) is (4Z)-1,9,12-triazabicyclo[7.6.2]heptadeca-4,11-diene.
What is the SMILES notation for (4Z)-1,9,12-triazabicyclo[7.6.2]heptadeca-4,11-diene?
The canonical SMILES for (4Z)-1,9,12-triazabicyclo[7.6.2]heptadeca-4,11-diene is C1=C\CCN2CCC/N=C/CN(CCC/1)CC2.
What is the InChIKey of (4Z)-1,9,12-triazabicyclo[7.6.2]heptadeca-4,11-diene?
The InChIKey is NBZSAROQCILEQP-MJJJXJDASA-N. The full InChI is InChI=1S/C14H25N3/c1-2-4-9-16-11-6-7-15-8-12-17(14-13-16)10-5-3-1/h1-2,8H,3-7,9-14H2/b2-1-,15-8+.
What are the key properties of (4Z)-1,9,12-triazabicyclo[7.6.2]heptadeca-4,11-diene?
(4Z)-1,9,12-triazabicyclo[7.6.2]heptadeca-4,11-diene has a molecular weight of 235.37 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1,9,12-triazabicyclo[7.6.2]heptadeca-4,11-diene is sourced from PubChem (CID 142131865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).