N-tert-butyl-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-amine

C19H43N7 — CID 166005338

IUPACN-tert-butyl-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-amine
SMILESCC12CNCCNCC(NC(C)(C)C)(CNCCNC1)CNCCNC2
InChIInChI=1S/C19H43N7/c1-17(2,3)26-19-14-23-8-5-20-11-18(4,12-21-6-9-24-15-19)13-22-7-10-25-16-19/h20-26H,5-16H2,1-4H3
InChIKeyDICJGEOMXGQDMX-UHFFFAOYSA-N
MW369.60 g/mol
LogP-1.32
Rot. Bonds1

About N-tert-butyl-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-amine

N-tert-butyl-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-amine (PubChem CID 166005338) has the molecular formula C19H43N7 and a molecular weight of 369.60 g/mol. Its IUPAC name is N-tert-butyl-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-amine
PubChem CID166005338
Molecular FormulaC19H43N7
Molecular Weight369.60 g/mol
Exact Mass369.36
IUPAC NameN-tert-butyl-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-amine
SMILESCC12CNCCNCC(NC(C)(C)C)(CNCCNC1)CNCCNC2
InChIInChI=1S/C19H43N7/c1-17(2,3)26-19-14-23-8-5-20-11-18(4,12-21-6-9-24-15-19)13-22-7-10-25-16-19/h20-26H,5-16H2,1-4H3
InChIKeyDICJGEOMXGQDMX-UHFFFAOYSA-N
XLogP-1.32
TPSA84.21 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.60
LogP ≤ 5-1.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-amine?
The IUPAC name of N-tert-butyl-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-amine (CID 166005338) is N-tert-butyl-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-amine.
What is the SMILES notation for N-tert-butyl-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-amine?
The canonical SMILES for N-tert-butyl-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-amine is CC12CNCCNCC(NC(C)(C)C)(CNCCNC1)CNCCNC2.
What is the InChIKey of N-tert-butyl-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-amine?
The InChIKey is DICJGEOMXGQDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H43N7/c1-17(2,3)26-19-14-23-8-5-20-11-18(4,12-21-6-9-24-15-19)13-22-7-10-25-16-19/h20-26H,5-16H2,1-4H3.
What are the key properties of N-tert-butyl-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-amine?
N-tert-butyl-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-amine has a molecular weight of 369.60 g/mol, XLogP of -1.32, 1 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-amine is sourced from PubChem (CID 166005338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).