[(6S,7S)-7-(azaniumylmethyl)-1,4-diazocane-1,4-diium-6-yl]methylazanium

C8H24N4+4 — CID 59071532

IUPAC[(6S,7S)-7-(azaniumylmethyl)-1,4-diazocane-1,4-diium-6-yl]methylazanium
SMILES[NH3+]C[C@H]1C[NH2+]CC[NH2+]C[C@@H]1C[NH3+]
InChIInChI=1S/C8H20N4/c9-3-7-5-11-1-2-12-6-8(7)4-10/h7-8,11-12H,1-6,9-10H2/p+4/t7-,8-/m0/s1
InChIKeyKFDSAXVFUOUJOW-YUMQZZPRSA-R
MW176.31 g/mol
LogP-5.16
Rot. Bonds2

About [(6S,7S)-7-(azaniumylmethyl)-1,4-diazocane-1,4-diium-6-yl]methylazanium

[(6S,7S)-7-(azaniumylmethyl)-1,4-diazocane-1,4-diium-6-yl]methylazanium (PubChem CID 59071532) has the molecular formula C8H24N4+4 and a molecular weight of 176.31 g/mol. Its IUPAC name is [(6S,7S)-7-(azaniumylmethyl)-1,4-diazocane-1,4-diium-6-yl]methylazanium.

Molecular Properties

Compound Name[(6S,7S)-7-(azaniumylmethyl)-1,4-diazocane-1,4-diium-6-yl]methylazanium
PubChem CID59071532
Molecular FormulaC8H24N4+4
Molecular Weight176.31 g/mol
Exact Mass176.20
IUPAC Name[(6S,7S)-7-(azaniumylmethyl)-1,4-diazocane-1,4-diium-6-yl]methylazanium
SMILES[NH3+]C[C@H]1C[NH2+]CC[NH2+]C[C@@H]1C[NH3+]
InChIInChI=1S/C8H20N4/c9-3-7-5-11-1-2-12-6-8(7)4-10/h7-8,11-12H,1-6,9-10H2/p+4/t7-,8-/m0/s1
InChIKeyKFDSAXVFUOUJOW-YUMQZZPRSA-R
XLogP-5.16
TPSA88.50 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 5-5.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of [(6S,7S)-7-(azaniumylmethyl)-1,4-diazocane-1,4-diium-6-yl]methylazanium?
The IUPAC name of [(6S,7S)-7-(azaniumylmethyl)-1,4-diazocane-1,4-diium-6-yl]methylazanium (CID 59071532) is [(6S,7S)-7-(azaniumylmethyl)-1,4-diazocane-1,4-diium-6-yl]methylazanium.
What is the SMILES notation for [(6S,7S)-7-(azaniumylmethyl)-1,4-diazocane-1,4-diium-6-yl]methylazanium?
The canonical SMILES for [(6S,7S)-7-(azaniumylmethyl)-1,4-diazocane-1,4-diium-6-yl]methylazanium is [NH3+]C[C@H]1C[NH2+]CC[NH2+]C[C@@H]1C[NH3+].
What is the InChIKey of [(6S,7S)-7-(azaniumylmethyl)-1,4-diazocane-1,4-diium-6-yl]methylazanium?
The InChIKey is KFDSAXVFUOUJOW-YUMQZZPRSA-R. The full InChI is InChI=1S/C8H20N4/c9-3-7-5-11-1-2-12-6-8(7)4-10/h7-8,11-12H,1-6,9-10H2/p+4/t7-,8-/m0/s1.
What are the key properties of [(6S,7S)-7-(azaniumylmethyl)-1,4-diazocane-1,4-diium-6-yl]methylazanium?
[(6S,7S)-7-(azaniumylmethyl)-1,4-diazocane-1,4-diium-6-yl]methylazanium has a molecular weight of 176.31 g/mol, XLogP of -5.16, 2 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S)-7-(azaniumylmethyl)-1,4-diazocane-1,4-diium-6-yl]methylazanium is sourced from PubChem (CID 59071532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).