ethyl-[[(6S,7R)-7-(ethylazaniumyl)-1,4-diazocane-1,4-diium-6-yl]methyl]azanium

C11H30N4+4 — CID 59071553

IUPACethyl-[[(6S,7R)-7-(ethylazaniumyl)-1,4-diazocane-1,4-diium-6-yl]methyl]azanium
SMILESCC[NH2+]C[C@H]1C[NH2+]CC[NH2+]C[C@@H]1[NH2+]CC
InChIInChI=1S/C11H26N4/c1-3-12-7-10-8-13-5-6-14-9-11(10)15-4-2/h10-15H,3-9H2,1-2H3/p+4/t10-,11-/m0/s1
InChIKeyDGTGWOXJWITEJK-QWRGUYRKSA-R
MW218.39 g/mol
LogP-4.72
Rot. Bonds5

About ethyl-[[(6S,7R)-7-(ethylazaniumyl)-1,4-diazocane-1,4-diium-6-yl]methyl]azanium

ethyl-[[(6S,7R)-7-(ethylazaniumyl)-1,4-diazocane-1,4-diium-6-yl]methyl]azanium (PubChem CID 59071553) has the molecular formula C11H30N4+4 and a molecular weight of 218.39 g/mol. Its IUPAC name is ethyl-[[(6S,7R)-7-(ethylazaniumyl)-1,4-diazocane-1,4-diium-6-yl]methyl]azanium.

Molecular Properties

Compound Nameethyl-[[(6S,7R)-7-(ethylazaniumyl)-1,4-diazocane-1,4-diium-6-yl]methyl]azanium
PubChem CID59071553
Molecular FormulaC11H30N4+4
Molecular Weight218.39 g/mol
Exact Mass218.24
IUPAC Nameethyl-[[(6S,7R)-7-(ethylazaniumyl)-1,4-diazocane-1,4-diium-6-yl]methyl]azanium
SMILESCC[NH2+]C[C@H]1C[NH2+]CC[NH2+]C[C@@H]1[NH2+]CC
InChIInChI=1S/C11H26N4/c1-3-12-7-10-8-13-5-6-14-9-11(10)15-4-2/h10-15H,3-9H2,1-2H3/p+4/t10-,11-/m0/s1
InChIKeyDGTGWOXJWITEJK-QWRGUYRKSA-R
XLogP-4.72
TPSA66.44 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 5-4.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of ethyl-[[(6S,7R)-7-(ethylazaniumyl)-1,4-diazocane-1,4-diium-6-yl]methyl]azanium?
The IUPAC name of ethyl-[[(6S,7R)-7-(ethylazaniumyl)-1,4-diazocane-1,4-diium-6-yl]methyl]azanium (CID 59071553) is ethyl-[[(6S,7R)-7-(ethylazaniumyl)-1,4-diazocane-1,4-diium-6-yl]methyl]azanium.
What is the SMILES notation for ethyl-[[(6S,7R)-7-(ethylazaniumyl)-1,4-diazocane-1,4-diium-6-yl]methyl]azanium?
The canonical SMILES for ethyl-[[(6S,7R)-7-(ethylazaniumyl)-1,4-diazocane-1,4-diium-6-yl]methyl]azanium is CC[NH2+]C[C@H]1C[NH2+]CC[NH2+]C[C@@H]1[NH2+]CC.
What is the InChIKey of ethyl-[[(6S,7R)-7-(ethylazaniumyl)-1,4-diazocane-1,4-diium-6-yl]methyl]azanium?
The InChIKey is DGTGWOXJWITEJK-QWRGUYRKSA-R. The full InChI is InChI=1S/C11H26N4/c1-3-12-7-10-8-13-5-6-14-9-11(10)15-4-2/h10-15H,3-9H2,1-2H3/p+4/t10-,11-/m0/s1.
What are the key properties of ethyl-[[(6S,7R)-7-(ethylazaniumyl)-1,4-diazocane-1,4-diium-6-yl]methyl]azanium?
ethyl-[[(6S,7R)-7-(ethylazaniumyl)-1,4-diazocane-1,4-diium-6-yl]methyl]azanium has a molecular weight of 218.39 g/mol, XLogP of -4.72, 5 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[[(6S,7R)-7-(ethylazaniumyl)-1,4-diazocane-1,4-diium-6-yl]methyl]azanium is sourced from PubChem (CID 59071553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).