butyl(diaminomethylidene)azanium

C5H14N3+ — CID 3779347

IUPACbutyl(diaminomethylidene)azanium
SMILESCCCC[NH+]=C(N)N
InChIInChI=1S/C5H13N3/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H4,6,7,8)/p+1
InChIKeyCGWBIHLHAGNJCX-UHFFFAOYSA-O
MW116.19 g/mol
LogP-1.86
Rot. Bonds3

About butyl(diaminomethylidene)azanium

butyl(diaminomethylidene)azanium (PubChem CID 3779347) has the molecular formula C5H14N3+ and a molecular weight of 116.19 g/mol. Its IUPAC name is butyl(diaminomethylidene)azanium.

Molecular Properties

Compound Namebutyl(diaminomethylidene)azanium
PubChem CID3779347
Molecular FormulaC5H14N3+
Molecular Weight116.19 g/mol
Exact Mass116.12
IUPAC Namebutyl(diaminomethylidene)azanium
SMILESCCCC[NH+]=C(N)N
InChIInChI=1S/C5H13N3/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H4,6,7,8)/p+1
InChIKeyCGWBIHLHAGNJCX-UHFFFAOYSA-O
XLogP-1.86
TPSA66.01 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.19
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
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 butyl(diaminomethylidene)azanium?
The IUPAC name of butyl(diaminomethylidene)azanium (CID 3779347) is butyl(diaminomethylidene)azanium.
What is the SMILES notation for butyl(diaminomethylidene)azanium?
The canonical SMILES for butyl(diaminomethylidene)azanium is CCCC[NH+]=C(N)N.
What is the InChIKey of butyl(diaminomethylidene)azanium?
The InChIKey is CGWBIHLHAGNJCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H13N3/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H4,6,7,8)/p+1.
What are the key properties of butyl(diaminomethylidene)azanium?
butyl(diaminomethylidene)azanium has a molecular weight of 116.19 g/mol, XLogP of -1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(diaminomethylidene)azanium is sourced from PubChem (CID 3779347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).