4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane

C20H34N4 — CID 12011735

IUPAC4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
SMILESCN1CCCN2CCN(CCCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C20H34N4/c1-21-9-5-10-23-16-15-22(14-13-21)11-6-12-24(18-17-23)19-20-7-3-2-4-8-20/h2-4,7-8H,5-6,9-19H2,1H3
InChIKeyUGAQPPQBKMMJOF-UHFFFAOYSA-N
MW330.52 g/mol
LogP1.83
Rot. Bonds2

About 4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane

4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane (PubChem CID 12011735) has the molecular formula C20H34N4 and a molecular weight of 330.52 g/mol. Its IUPAC name is 4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane.

Molecular Properties

Compound Name4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
PubChem CID12011735
Molecular FormulaC20H34N4
Molecular Weight330.52 g/mol
Exact Mass330.28
IUPAC Name4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
SMILESCN1CCCN2CCN(CCCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C20H34N4/c1-21-9-5-10-23-16-15-22(14-13-21)11-6-12-24(18-17-23)19-20-7-3-2-4-8-20/h2-4,7-8H,5-6,9-19H2,1H3
InChIKeyUGAQPPQBKMMJOF-UHFFFAOYSA-N
XLogP1.83
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane?
The IUPAC name of 4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane (CID 12011735) is 4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane.
What is the SMILES notation for 4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane?
The canonical SMILES for 4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane is CN1CCCN2CCN(CCCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane?
The InChIKey is UGAQPPQBKMMJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4/c1-21-9-5-10-23-16-15-22(14-13-21)11-6-12-24(18-17-23)19-20-7-3-2-4-8-20/h2-4,7-8H,5-6,9-19H2,1H3.
What are the key properties of 4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane?
4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane has a molecular weight of 330.52 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane is sourced from PubChem (CID 12011735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).