[(6S,7S)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]-ethylazanium

C8H24N4+4 — CID 59071545

IUPAC[(6S,7S)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]-ethylazanium
SMILESCC[NH2+][C@H]1C[NH2+]CC[NH2+]C[C@@H]1[NH3+]
InChIInChI=1S/C8H20N4/c1-2-12-8-6-11-4-3-10-5-7(8)9/h7-8,10-12H,2-6,9H2,1H3/p+4/t7-,8-/m0/s1
InChIKeySMHFXMLNIQRNGZ-YUMQZZPRSA-R
MW176.31 g/mol
LogP-5.31
Rot. Bonds2

About [(6S,7S)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]-ethylazanium

[(6S,7S)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]-ethylazanium (PubChem CID 59071545) has the molecular formula C8H24N4+4 and a molecular weight of 176.31 g/mol. Its IUPAC name is [(6S,7S)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]-ethylazanium.

Molecular Properties

Compound Name[(6S,7S)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]-ethylazanium
PubChem CID59071545
Molecular FormulaC8H24N4+4
Molecular Weight176.31 g/mol
Exact Mass176.20
IUPAC Name[(6S,7S)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]-ethylazanium
SMILESCC[NH2+][C@H]1C[NH2+]CC[NH2+]C[C@@H]1[NH3+]
InChIInChI=1S/C8H20N4/c1-2-12-8-6-11-4-3-10-5-7(8)9/h7-8,10-12H,2-6,9H2,1H3/p+4/t7-,8-/m0/s1
InChIKeySMHFXMLNIQRNGZ-YUMQZZPRSA-R
XLogP-5.31
TPSA77.47 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 ≤ 5-5.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of [(6S,7S)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]-ethylazanium?
The IUPAC name of [(6S,7S)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]-ethylazanium (CID 59071545) is [(6S,7S)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]-ethylazanium.
What is the SMILES notation for [(6S,7S)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]-ethylazanium?
The canonical SMILES for [(6S,7S)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]-ethylazanium is CC[NH2+][C@H]1C[NH2+]CC[NH2+]C[C@@H]1[NH3+].
What is the InChIKey of [(6S,7S)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]-ethylazanium?
The InChIKey is SMHFXMLNIQRNGZ-YUMQZZPRSA-R. The full InChI is InChI=1S/C8H20N4/c1-2-12-8-6-11-4-3-10-5-7(8)9/h7-8,10-12H,2-6,9H2,1H3/p+4/t7-,8-/m0/s1.
What are the key properties of [(6S,7S)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]-ethylazanium?
[(6S,7S)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]-ethylazanium has a molecular weight of 176.31 g/mol, XLogP of -5.31, 2 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]-ethylazanium is sourced from PubChem (CID 59071545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).