3-[4-(6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexan-3-yl)butyl]-6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexane

C14H28N6 — CID 3470184

IUPAC3-[4-(6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexan-3-yl)butyl]-6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexane
SMILESCC1(C)N2CN(CCCCN3CN4N(C3)C4(C)C)CN21
InChIInChI=1S/C14H28N6/c1-13(2)17-9-15(10-18(13)17)7-5-6-8-16-11-19-14(3,4)20(19)12-16/h5-12H2,1-4H3
InChIKeyDGFHXLNTLIEWTK-UHFFFAOYSA-N
MW280.42 g/mol
LogP0.77
Rot. Bonds5

About 3-[4-(6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexan-3-yl)butyl]-6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexane

3-[4-(6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexan-3-yl)butyl]-6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexane (PubChem CID 3470184) has the molecular formula C14H28N6 and a molecular weight of 280.42 g/mol. Its IUPAC name is 3-[4-(6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexan-3-yl)butyl]-6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[4-(6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexan-3-yl)butyl]-6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexane
PubChem CID3470184
Molecular FormulaC14H28N6
Molecular Weight280.42 g/mol
Exact Mass280.24
IUPAC Name3-[4-(6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexan-3-yl)butyl]-6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexane
SMILESCC1(C)N2CN(CCCCN3CN4N(C3)C4(C)C)CN21
InChIInChI=1S/C14H28N6/c1-13(2)17-9-15(10-18(13)17)7-5-6-8-16-11-19-14(3,4)20(19)12-16/h5-12H2,1-4H3
InChIKeyDGFHXLNTLIEWTK-UHFFFAOYSA-N
XLogP0.77
TPSA18.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexan-3-yl)butyl]-6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexane?
The IUPAC name of 3-[4-(6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexan-3-yl)butyl]-6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexane (CID 3470184) is 3-[4-(6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexan-3-yl)butyl]-6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[4-(6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexan-3-yl)butyl]-6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexane?
The canonical SMILES for 3-[4-(6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexan-3-yl)butyl]-6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexane is CC1(C)N2CN(CCCCN3CN4N(C3)C4(C)C)CN21.
What is the InChIKey of 3-[4-(6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexan-3-yl)butyl]-6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexane?
The InChIKey is DGFHXLNTLIEWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N6/c1-13(2)17-9-15(10-18(13)17)7-5-6-8-16-11-19-14(3,4)20(19)12-16/h5-12H2,1-4H3.
What are the key properties of 3-[4-(6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexan-3-yl)butyl]-6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexane?
3-[4-(6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexan-3-yl)butyl]-6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexane has a molecular weight of 280.42 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexan-3-yl)butyl]-6,6-dimethyl-1,3,5-triazabicyclo[3.1.0]hexane is sourced from PubChem (CID 3470184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).