3-benzyl-3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene

C23H34N4 — CID 11111338

IUPAC3-benzyl-3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene
SMILESc1ccc(CN2CCCNCCNCCCNCc3ccc(cc3)C2)cc1
InChIInChI=1S/C23H34N4/c1-2-6-22(7-3-1)19-27-17-5-14-25-16-15-24-12-4-13-26-18-21-8-10-23(20-27)11-9-21/h1-3,6-11,24-26H,4-5,12-20H2
InChIKeyHSRDCYWVUYNXRI-UHFFFAOYSA-N
MW366.55 g/mol
LogP2.75
Rot. Bonds2

About 3-benzyl-3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene

3-benzyl-3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene (PubChem CID 11111338) has the molecular formula C23H34N4 and a molecular weight of 366.55 g/mol. Its IUPAC name is 3-benzyl-3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene.

Molecular Properties

Compound Name3-benzyl-3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene
PubChem CID11111338
Molecular FormulaC23H34N4
Molecular Weight366.55 g/mol
Exact Mass366.28
IUPAC Name3-benzyl-3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene
SMILESc1ccc(CN2CCCNCCNCCCNCc3ccc(cc3)C2)cc1
InChIInChI=1S/C23H34N4/c1-2-6-22(7-3-1)19-27-17-5-14-25-16-15-24-12-4-13-26-18-21-8-10-23(20-27)11-9-21/h1-3,6-11,24-26H,4-5,12-20H2
InChIKeyHSRDCYWVUYNXRI-UHFFFAOYSA-N
XLogP2.75
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene?
The IUPAC name of 3-benzyl-3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene (CID 11111338) is 3-benzyl-3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene.
What is the SMILES notation for 3-benzyl-3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene?
The canonical SMILES for 3-benzyl-3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene is c1ccc(CN2CCCNCCNCCCNCc3ccc(cc3)C2)cc1.
What is the InChIKey of 3-benzyl-3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene?
The InChIKey is HSRDCYWVUYNXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4/c1-2-6-22(7-3-1)19-27-17-5-14-25-16-15-24-12-4-13-26-18-21-8-10-23(20-27)11-9-21/h1-3,6-11,24-26H,4-5,12-20H2.
What are the key properties of 3-benzyl-3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene?
3-benzyl-3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene has a molecular weight of 366.55 g/mol, XLogP of 2.75, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene is sourced from PubChem (CID 11111338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).