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

C9H26N4+4 — CID 59071555

IUPAC[(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methyl-ethylazanium
SMILESCC[NH2+]C[C@H]1C[NH2+]CC[NH2+]C[C@@H]1[NH3+]
InChIInChI=1S/C9H22N4/c1-2-11-5-8-6-12-3-4-13-7-9(8)10/h8-9,11-13H,2-7,10H2,1H3/p+4/t8-,9-/m0/s1
InChIKeyRFAOWASNJMAHLM-IUCAKERBSA-R
MW190.33 g/mol
LogP-5.06
Rot. Bonds3

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

[(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methyl-ethylazanium (PubChem CID 59071555) has the molecular formula C9H26N4+4 and a molecular weight of 190.33 g/mol. Its IUPAC name is [(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methyl-ethylazanium.

Molecular Properties

Compound Name[(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methyl-ethylazanium
PubChem CID59071555
Molecular FormulaC9H26N4+4
Molecular Weight190.33 g/mol
Exact Mass190.21
IUPAC Name[(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methyl-ethylazanium
SMILESCC[NH2+]C[C@H]1C[NH2+]CC[NH2+]C[C@@H]1[NH3+]
InChIInChI=1S/C9H22N4/c1-2-11-5-8-6-12-3-4-13-7-9(8)10/h8-9,11-13H,2-7,10H2,1H3/p+4/t8-,9-/m0/s1
InChIKeyRFAOWASNJMAHLM-IUCAKERBSA-R
XLogP-5.06
TPSA77.47 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 5-5.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of [(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methyl-ethylazanium?
The IUPAC name of [(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methyl-ethylazanium (CID 59071555) is [(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methyl-ethylazanium.
What is the SMILES notation for [(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methyl-ethylazanium?
The canonical SMILES for [(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methyl-ethylazanium is CC[NH2+]C[C@H]1C[NH2+]CC[NH2+]C[C@@H]1[NH3+].
What is the InChIKey of [(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methyl-ethylazanium?
The InChIKey is RFAOWASNJMAHLM-IUCAKERBSA-R. The full InChI is InChI=1S/C9H22N4/c1-2-11-5-8-6-12-3-4-13-7-9(8)10/h8-9,11-13H,2-7,10H2,1H3/p+4/t8-,9-/m0/s1.
What are the key properties of [(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methyl-ethylazanium?
[(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methyl-ethylazanium has a molecular weight of 190.33 g/mol, XLogP of -5.06, 3 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methyl-ethylazanium is sourced from PubChem (CID 59071555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).