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

C7H22N4+4 — CID 59071534

IUPAC[(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methylazanium
SMILES[NH3+]C[C@H]1C[NH2+]CC[NH2+]C[C@@H]1[NH3+]
InChIInChI=1S/C7H18N4/c8-3-6-4-10-1-2-11-5-7(6)9/h6-7,10-11H,1-5,8-9H2/p+4/t6-,7-/m0/s1
InChIKeySHHDGVWIGAZXCY-BQBZGAKWSA-R
MW162.28 g/mol
LogP-5.40
Rot. Bonds1

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

[(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methylazanium (PubChem CID 59071534) has the molecular formula C7H22N4+4 and a molecular weight of 162.28 g/mol. Its IUPAC name is [(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methylazanium.

Molecular Properties

Compound Name[(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methylazanium
PubChem CID59071534
Molecular FormulaC7H22N4+4
Molecular Weight162.28 g/mol
Exact Mass162.18
IUPAC Name[(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methylazanium
SMILES[NH3+]C[C@H]1C[NH2+]CC[NH2+]C[C@@H]1[NH3+]
InChIInChI=1S/C7H18N4/c8-3-6-4-10-1-2-11-5-7(6)9/h6-7,10-11H,1-5,8-9H2/p+4/t6-,7-/m0/s1
InChIKeySHHDGVWIGAZXCY-BQBZGAKWSA-R
XLogP-5.40
TPSA88.50 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 5-5.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Analyze [(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methylazanium with MolForge

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Related Compounds

(2S)-1-N-[3-[[(2S)-2-amino-3-methylbutyl]amino]propyl]-3-methylbutane-1,2-diamine
CID 22844807
2,3-Dimethyl-1,5-diazocane
CID 57973696
[(6S,7S)-7-(azaniumylmethyl)-1,4-diazocane-1,4-diium-6-yl]methylazanium
CID 59071532
[(6S,7S)-7-(aminomethyl)-1,4-diazocan-6-yl]methanamine
CID 59071533
(6R,7S)-7-(aminomethyl)-1,4-diazocan-6-amine
CID 59071535
[(6S,7S)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]-ethylazanium
CID 59071545
(6S,7S)-7-N-ethyl-1,4-diazocane-6,7-diamine
CID 59071546
ethyl-[(6S,7S)-7-(ethylazaniumyl)-1,4-diazocane-1,4-diium-6-yl]azanium
CID 59071551
(6S,7S)-6-N,7-N-diethyl-1,4-diazocane-6,7-diamine
CID 59071552
ethyl-[[(6S,7R)-7-(ethylazaniumyl)-1,4-diazocane-1,4-diium-6-yl]methyl]azanium
CID 59071553
(6R,7S)-N-ethyl-7-(ethylaminomethyl)-1,4-diazocan-6-amine
CID 59071554
[(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methyl-ethylazanium
CID 59071555

Frequently Asked Questions

What is the IUPAC name of [(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methylazanium?
The IUPAC name of [(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methylazanium (CID 59071534) is [(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methylazanium.
What is the SMILES notation for [(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methylazanium?
The canonical SMILES for [(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methylazanium is [NH3+]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]methylazanium?
The InChIKey is SHHDGVWIGAZXCY-BQBZGAKWSA-R. The full InChI is InChI=1S/C7H18N4/c8-3-6-4-10-1-2-11-5-7(6)9/h6-7,10-11H,1-5,8-9H2/p+4/t6-,7-/m0/s1.
What are the key properties of [(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methylazanium?
[(6S,7R)-7-azaniumyl-1,4-diazocane-1,4-diium-6-yl]methylazanium has a molecular weight of 162.28 g/mol, XLogP of -5.40, 1 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]methylazanium is sourced from PubChem (CID 59071534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).