[(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium

C6H17N5O+2 — CID 6995104

IUPAC[(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium
SMILESNC(=O)[C@@H]([NH3+])CCC[NH+]=C(N)N
InChIInChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+2/t4-/m0/s1
InChIKeyULEBESPCVWBNIF-BYPYZUCNSA-P
MW175.24 g/mol
LogP-4.78
Rot. Bonds5

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

[(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium (PubChem CID 6995104) has the molecular formula C6H17N5O+2 and a molecular weight of 175.24 g/mol. Its IUPAC name is [(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium
PubChem CID6995104
Molecular FormulaC6H17N5O+2
Molecular Weight175.24 g/mol
Exact Mass175.14
IUPAC Name[(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium
SMILESNC(=O)[C@@H]([NH3+])CCC[NH+]=C(N)N
InChIInChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+2/t4-/m0/s1
InChIKeyULEBESPCVWBNIF-BYPYZUCNSA-P
XLogP-4.78
TPSA136.74 Ų
H-Bond Donors5
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.24
LogP ≤ 5-4.78
H-Bond Donors ≤ 55
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)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium?
The IUPAC name of [(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium (CID 6995104) is [(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium.
What is the SMILES notation for [(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium?
The canonical SMILES for [(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium is NC(=O)[C@@H]([NH3+])CCC[NH+]=C(N)N.
What is the InChIKey of [(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium?
The InChIKey is ULEBESPCVWBNIF-BYPYZUCNSA-P. The full InChI is InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+2/t4-/m0/s1.
What are the key properties of [(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium?
[(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium has a molecular weight of 175.24 g/mol, XLogP of -4.78, 5 rotatable bonds, 5 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 6995104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).