1,4-diaminobutylideneazanium

C4H12N3+ — CID 59089389

IUPAC1,4-diaminobutylideneazanium
SMILESNCCCC(N)=[NH2+]
InChIInChI=1S/C4H11N3/c5-3-1-2-4(6)7/h1-3,5H2,(H3,6,7)/p+1
InChIKeyRKOPOQDWXOQCAB-UHFFFAOYSA-O
MW102.16 g/mol
LogP-2.16
Rot. Bonds3

About 1,4-diaminobutylideneazanium

1,4-diaminobutylideneazanium (PubChem CID 59089389) has the molecular formula C4H12N3+ and a molecular weight of 102.16 g/mol. Its IUPAC name is 1,4-diaminobutylideneazanium.

Molecular Properties

Compound Name1,4-diaminobutylideneazanium
PubChem CID59089389
Molecular FormulaC4H12N3+
Molecular Weight102.16 g/mol
Exact Mass102.10
IUPAC Name1,4-diaminobutylideneazanium
SMILESNCCCC(N)=[NH2+]
InChIInChI=1S/C4H11N3/c5-3-1-2-4(6)7/h1-3,5H2,(H3,6,7)/p+1
InChIKeyRKOPOQDWXOQCAB-UHFFFAOYSA-O
XLogP-2.16
TPSA77.63 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.16
LogP ≤ 5-2.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,4-diaminobutylideneazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-diaminobutylideneazanium?
The IUPAC name of 1,4-diaminobutylideneazanium (CID 59089389) is 1,4-diaminobutylideneazanium.
What is the SMILES notation for 1,4-diaminobutylideneazanium?
The canonical SMILES for 1,4-diaminobutylideneazanium is NCCCC(N)=[NH2+].
What is the InChIKey of 1,4-diaminobutylideneazanium?
The InChIKey is RKOPOQDWXOQCAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H11N3/c5-3-1-2-4(6)7/h1-3,5H2,(H3,6,7)/p+1.
What are the key properties of 1,4-diaminobutylideneazanium?
1,4-diaminobutylideneazanium has a molecular weight of 102.16 g/mol, XLogP of -2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diaminobutylideneazanium is sourced from PubChem (CID 59089389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).