(4-azaniumyl-4-hydroxybutyl)-(diaminomethylidene)azanium

C5H16N4O+2 — CID 58710761

IUPAC(4-azaniumyl-4-hydroxybutyl)-(diaminomethylidene)azanium
SMILESNC(N)=[NH+]CCCC([NH3+])O
InChIInChI=1S/C5H14N4O/c6-4(10)2-1-3-9-5(7)8/h4,10H,1-3,6H2,(H4,7,8,9)/p+2
InChIKeyUNYDVJORCYAIQT-UHFFFAOYSA-P
MW148.21 g/mol
LogP-4.32
Rot. Bonds4

About (4-azaniumyl-4-hydroxybutyl)-(diaminomethylidene)azanium

(4-azaniumyl-4-hydroxybutyl)-(diaminomethylidene)azanium (PubChem CID 58710761) has the molecular formula C5H16N4O+2 and a molecular weight of 148.21 g/mol. Its IUPAC name is (4-azaniumyl-4-hydroxybutyl)-(diaminomethylidene)azanium.

Molecular Properties

Compound Name(4-azaniumyl-4-hydroxybutyl)-(diaminomethylidene)azanium
PubChem CID58710761
Molecular FormulaC5H16N4O+2
Molecular Weight148.21 g/mol
Exact Mass148.13
IUPAC Name(4-azaniumyl-4-hydroxybutyl)-(diaminomethylidene)azanium
SMILESNC(N)=[NH+]CCCC([NH3+])O
InChIInChI=1S/C5H14N4O/c6-4(10)2-1-3-9-5(7)8/h4,10H,1-3,6H2,(H4,7,8,9)/p+2
InChIKeyUNYDVJORCYAIQT-UHFFFAOYSA-P
XLogP-4.32
TPSA113.88 Ų
H-Bond Donors5
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 5-4.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (4-azaniumyl-4-hydroxybutyl)-(diaminomethylidene)azanium?
The IUPAC name of (4-azaniumyl-4-hydroxybutyl)-(diaminomethylidene)azanium (CID 58710761) is (4-azaniumyl-4-hydroxybutyl)-(diaminomethylidene)azanium.
What is the SMILES notation for (4-azaniumyl-4-hydroxybutyl)-(diaminomethylidene)azanium?
The canonical SMILES for (4-azaniumyl-4-hydroxybutyl)-(diaminomethylidene)azanium is NC(N)=[NH+]CCCC([NH3+])O.
What is the InChIKey of (4-azaniumyl-4-hydroxybutyl)-(diaminomethylidene)azanium?
The InChIKey is UNYDVJORCYAIQT-UHFFFAOYSA-P. The full InChI is InChI=1S/C5H14N4O/c6-4(10)2-1-3-9-5(7)8/h4,10H,1-3,6H2,(H4,7,8,9)/p+2.
What are the key properties of (4-azaniumyl-4-hydroxybutyl)-(diaminomethylidene)azanium?
(4-azaniumyl-4-hydroxybutyl)-(diaminomethylidene)azanium has a molecular weight of 148.21 g/mol, XLogP of -4.32, 4 rotatable bonds, 5 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azaniumyl-4-hydroxybutyl)-(diaminomethylidene)azanium is sourced from PubChem (CID 58710761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).