(8S)-3,6,11,14,17,20-hexazabicyclo[7.6.6]henicosane-1,8-diamine

C15H36N8 — CID 166857360

IUPAC(8S)-3,6,11,14,17,20-hexazabicyclo[7.6.6]henicosane-1,8-diamine
SMILESN[C@@H]1CNCCNCC2(N)CNCCNCC1CNCCNC2
InChIInChI=1S/C15H36N8/c16-14-9-20-3-6-23-12-15(17)10-21-4-1-18-7-13(14)8-19-2-5-22-11-15/h13-14,18-23H,1-12,16-17H2/t13?,14-,15?/m1/s1
InChIKeyVJKGYBLUEDSFHC-SHARSMKWSA-N
MW328.51 g/mol
LogP-3.81
Rot. Bonds

About (8S)-3,6,11,14,17,20-hexazabicyclo[7.6.6]henicosane-1,8-diamine

(8S)-3,6,11,14,17,20-hexazabicyclo[7.6.6]henicosane-1,8-diamine (PubChem CID 166857360) has the molecular formula C15H36N8 and a molecular weight of 328.51 g/mol. Its IUPAC name is (8S)-3,6,11,14,17,20-hexazabicyclo[7.6.6]henicosane-1,8-diamine.

Molecular Properties

Compound Name(8S)-3,6,11,14,17,20-hexazabicyclo[7.6.6]henicosane-1,8-diamine
PubChem CID166857360
Molecular FormulaC15H36N8
Molecular Weight328.51 g/mol
Exact Mass328.31
IUPAC Name(8S)-3,6,11,14,17,20-hexazabicyclo[7.6.6]henicosane-1,8-diamine
SMILESN[C@@H]1CNCCNCC2(N)CNCCNCC1CNCCNC2
InChIInChI=1S/C15H36N8/c16-14-9-20-3-6-23-12-15(17)10-21-4-1-18-7-13(14)8-19-2-5-22-11-15/h13-14,18-23H,1-12,16-17H2/t13?,14-,15?/m1/s1
InChIKeyVJKGYBLUEDSFHC-SHARSMKWSA-N
XLogP-3.81
TPSA124.22 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.51
LogP ≤ 5-3.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (8S)-3,6,11,14,17,20-hexazabicyclo[7.6.6]henicosane-1,8-diamine?
The IUPAC name of (8S)-3,6,11,14,17,20-hexazabicyclo[7.6.6]henicosane-1,8-diamine (CID 166857360) is (8S)-3,6,11,14,17,20-hexazabicyclo[7.6.6]henicosane-1,8-diamine.
What is the SMILES notation for (8S)-3,6,11,14,17,20-hexazabicyclo[7.6.6]henicosane-1,8-diamine?
The canonical SMILES for (8S)-3,6,11,14,17,20-hexazabicyclo[7.6.6]henicosane-1,8-diamine is N[C@@H]1CNCCNCC2(N)CNCCNCC1CNCCNC2.
What is the InChIKey of (8S)-3,6,11,14,17,20-hexazabicyclo[7.6.6]henicosane-1,8-diamine?
The InChIKey is VJKGYBLUEDSFHC-SHARSMKWSA-N. The full InChI is InChI=1S/C15H36N8/c16-14-9-20-3-6-23-12-15(17)10-21-4-1-18-7-13(14)8-19-2-5-22-11-15/h13-14,18-23H,1-12,16-17H2/t13?,14-,15?/m1/s1.
What are the key properties of (8S)-3,6,11,14,17,20-hexazabicyclo[7.6.6]henicosane-1,8-diamine?
(8S)-3,6,11,14,17,20-hexazabicyclo[7.6.6]henicosane-1,8-diamine has a molecular weight of 328.51 g/mol, XLogP of -3.81, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-3,6,11,14,17,20-hexazabicyclo[7.6.6]henicosane-1,8-diamine is sourced from PubChem (CID 166857360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).