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

C7H18N4O+2 — CID 146162325

IUPAC[(4S)-4-azaniumyl-5-oxohexyl]-(diaminomethylidene)azanium
SMILESCC(=O)[C@@H]([NH3+])CCC[NH+]=C(N)N
InChIInChI=1S/C7H16N4O/c1-5(12)6(8)3-2-4-11-7(9)10/h6H,2-4,8H2,1H3,(H4,9,10,11)/p+2/t6-/m0/s1
InChIKeyGCCQNSQKSSOQIR-LURJTMIESA-P
MW174.25 g/mol
LogP-3.68
Rot. Bonds5

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

[(4S)-4-azaniumyl-5-oxohexyl]-(diaminomethylidene)azanium (PubChem CID 146162325) has the molecular formula C7H18N4O+2 and a molecular weight of 174.25 g/mol. Its IUPAC name is [(4S)-4-azaniumyl-5-oxohexyl]-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[(4S)-4-azaniumyl-5-oxohexyl]-(diaminomethylidene)azanium
PubChem CID146162325
Molecular FormulaC7H18N4O+2
Molecular Weight174.25 g/mol
Exact Mass174.15
IUPAC Name[(4S)-4-azaniumyl-5-oxohexyl]-(diaminomethylidene)azanium
SMILESCC(=O)[C@@H]([NH3+])CCC[NH+]=C(N)N
InChIInChI=1S/C7H16N4O/c1-5(12)6(8)3-2-4-11-7(9)10/h6H,2-4,8H2,1H3,(H4,9,10,11)/p+2/t6-/m0/s1
InChIKeyGCCQNSQKSSOQIR-LURJTMIESA-P
XLogP-3.68
TPSA110.72 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 5-3.68
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-oxohexyl]-(diaminomethylidene)azanium?
The IUPAC name of [(4S)-4-azaniumyl-5-oxohexyl]-(diaminomethylidene)azanium (CID 146162325) is [(4S)-4-azaniumyl-5-oxohexyl]-(diaminomethylidene)azanium.
What is the SMILES notation for [(4S)-4-azaniumyl-5-oxohexyl]-(diaminomethylidene)azanium?
The canonical SMILES for [(4S)-4-azaniumyl-5-oxohexyl]-(diaminomethylidene)azanium is CC(=O)[C@@H]([NH3+])CCC[NH+]=C(N)N.
What is the InChIKey of [(4S)-4-azaniumyl-5-oxohexyl]-(diaminomethylidene)azanium?
The InChIKey is GCCQNSQKSSOQIR-LURJTMIESA-P. The full InChI is InChI=1S/C7H16N4O/c1-5(12)6(8)3-2-4-11-7(9)10/h6H,2-4,8H2,1H3,(H4,9,10,11)/p+2/t6-/m0/s1.
What are the key properties of [(4S)-4-azaniumyl-5-oxohexyl]-(diaminomethylidene)azanium?
[(4S)-4-azaniumyl-5-oxohexyl]-(diaminomethylidene)azanium has a molecular weight of 174.25 g/mol, XLogP of -3.68, 5 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-azaniumyl-5-oxohexyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 146162325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).