[(4S)-4-azaniumyl-5-oxoheptyl]-(diaminomethylidene)azanium

C8H20N4O+2 — CID 146162321

IUPAC[(4S)-4-azaniumyl-5-oxoheptyl]-(diaminomethylidene)azanium
SMILESCCC(=O)[C@@H]([NH3+])CCC[NH+]=C(N)N
InChIInChI=1S/C8H18N4O/c1-2-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/p+2/t6-/m0/s1
InChIKeyJJPUKENQHBCNOH-LURJTMIESA-P
MW188.27 g/mol
LogP-3.29
Rot. Bonds6

About [(4S)-4-azaniumyl-5-oxoheptyl]-(diaminomethylidene)azanium

[(4S)-4-azaniumyl-5-oxoheptyl]-(diaminomethylidene)azanium (PubChem CID 146162321) has the molecular formula C8H20N4O+2 and a molecular weight of 188.27 g/mol. Its IUPAC name is [(4S)-4-azaniumyl-5-oxoheptyl]-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[(4S)-4-azaniumyl-5-oxoheptyl]-(diaminomethylidene)azanium
PubChem CID146162321
Molecular FormulaC8H20N4O+2
Molecular Weight188.27 g/mol
Exact Mass188.16
IUPAC Name[(4S)-4-azaniumyl-5-oxoheptyl]-(diaminomethylidene)azanium
SMILESCCC(=O)[C@@H]([NH3+])CCC[NH+]=C(N)N
InChIInChI=1S/C8H18N4O/c1-2-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/p+2/t6-/m0/s1
InChIKeyJJPUKENQHBCNOH-LURJTMIESA-P
XLogP-3.29
TPSA110.72 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 5-3.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-azaniumyl-5-oxoheptyl]-(diaminomethylidene)azanium?
The IUPAC name of [(4S)-4-azaniumyl-5-oxoheptyl]-(diaminomethylidene)azanium (CID 146162321) is [(4S)-4-azaniumyl-5-oxoheptyl]-(diaminomethylidene)azanium.
What is the SMILES notation for [(4S)-4-azaniumyl-5-oxoheptyl]-(diaminomethylidene)azanium?
The canonical SMILES for [(4S)-4-azaniumyl-5-oxoheptyl]-(diaminomethylidene)azanium is CCC(=O)[C@@H]([NH3+])CCC[NH+]=C(N)N.
What is the InChIKey of [(4S)-4-azaniumyl-5-oxoheptyl]-(diaminomethylidene)azanium?
The InChIKey is JJPUKENQHBCNOH-LURJTMIESA-P. The full InChI is InChI=1S/C8H18N4O/c1-2-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/p+2/t6-/m0/s1.
What are the key properties of [(4S)-4-azaniumyl-5-oxoheptyl]-(diaminomethylidene)azanium?
[(4S)-4-azaniumyl-5-oxoheptyl]-(diaminomethylidene)azanium has a molecular weight of 188.27 g/mol, XLogP of -3.29, 6 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-azaniumyl-5-oxoheptyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 146162321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).