3-azaniumylpropyl-[4-(diaminomethylideneazaniumyl)butyl]azanium

C8H24N5+3 — CID 54758668

IUPAC3-azaniumylpropyl-[4-(diaminomethylideneazaniumyl)butyl]azanium
SMILESNC(N)=[NH+]CCCC[NH2+]CCC[NH3+]
InChIInChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)/p+3
InChIKeyXYCUJKFFVBCJEF-UHFFFAOYSA-Q
MW190.31 g/mol
LogP-4.68
Rot. Bonds8

About 3-azaniumylpropyl-[4-(diaminomethylideneazaniumyl)butyl]azanium

3-azaniumylpropyl-[4-(diaminomethylideneazaniumyl)butyl]azanium (PubChem CID 54758668) has the molecular formula C8H24N5+3 and a molecular weight of 190.31 g/mol. Its IUPAC name is 3-azaniumylpropyl-[4-(diaminomethylideneazaniumyl)butyl]azanium.

Molecular Properties

Compound Name3-azaniumylpropyl-[4-(diaminomethylideneazaniumyl)butyl]azanium
PubChem CID54758668
Molecular FormulaC8H24N5+3
Molecular Weight190.31 g/mol
Exact Mass190.20
IUPAC Name3-azaniumylpropyl-[4-(diaminomethylideneazaniumyl)butyl]azanium
SMILESNC(N)=[NH+]CCCC[NH2+]CCC[NH3+]
InChIInChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)/p+3
InChIKeyXYCUJKFFVBCJEF-UHFFFAOYSA-Q
XLogP-4.68
TPSA110.26 Ų
H-Bond Donors5
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 5-4.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 100

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 3-azaniumylpropyl-[4-(diaminomethylideneazaniumyl)butyl]azanium?
The IUPAC name of 3-azaniumylpropyl-[4-(diaminomethylideneazaniumyl)butyl]azanium (CID 54758668) is 3-azaniumylpropyl-[4-(diaminomethylideneazaniumyl)butyl]azanium.
What is the SMILES notation for 3-azaniumylpropyl-[4-(diaminomethylideneazaniumyl)butyl]azanium?
The canonical SMILES for 3-azaniumylpropyl-[4-(diaminomethylideneazaniumyl)butyl]azanium is NC(N)=[NH+]CCCC[NH2+]CCC[NH3+].
What is the InChIKey of 3-azaniumylpropyl-[4-(diaminomethylideneazaniumyl)butyl]azanium?
The InChIKey is XYCUJKFFVBCJEF-UHFFFAOYSA-Q. The full InChI is InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)/p+3.
What are the key properties of 3-azaniumylpropyl-[4-(diaminomethylideneazaniumyl)butyl]azanium?
3-azaniumylpropyl-[4-(diaminomethylideneazaniumyl)butyl]azanium has a molecular weight of 190.31 g/mol, XLogP of -4.68, 8 rotatable bonds, 5 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azaniumylpropyl-[4-(diaminomethylideneazaniumyl)butyl]azanium is sourced from PubChem (CID 54758668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).