bis(dibutylamino)methylidene-dibutylazanium;chloride;hydrochloride

C25H55Cl2N3 — CID 11973843

IUPACbis(dibutylamino)methylidene-dibutylazanium;chloride;hydrochloride
SMILESCCCCN(CCCC)C(N(CCCC)CCCC)=[N+](CCCC)CCCC.Cl.[Cl-]
InChIInChI=1S/C25H54N3.2ClH/c1-7-13-19-26(20-14-8-2)25(27(21-15-9-3)22-16-10-4)28(23-17-11-5)24-18-12-6;;/h7-24H2,1-6H3;2*1H/q+1;;/p-1
InChIKeyAZUHCROAJJSPDB-UHFFFAOYSA-M
MW468.64 g/mol
LogP4.19
Rot. Bonds18

About bis(dibutylamino)methylidene-dibutylazanium;chloride;hydrochloride

bis(dibutylamino)methylidene-dibutylazanium;chloride;hydrochloride (PubChem CID 11973843) has the molecular formula C25H55Cl2N3 and a molecular weight of 468.64 g/mol. Its IUPAC name is bis(dibutylamino)methylidene-dibutylazanium;chloride;hydrochloride.

Molecular Properties

Compound Namebis(dibutylamino)methylidene-dibutylazanium;chloride;hydrochloride
PubChem CID11973843
Molecular FormulaC25H55Cl2N3
Molecular Weight468.64 g/mol
Exact Mass467.38
IUPAC Namebis(dibutylamino)methylidene-dibutylazanium;chloride;hydrochloride
SMILESCCCCN(CCCC)C(N(CCCC)CCCC)=[N+](CCCC)CCCC.Cl.[Cl-]
InChIInChI=1S/C25H54N3.2ClH/c1-7-13-19-26(20-14-8-2)25(27(21-15-9-3)22-16-10-4)28(23-17-11-5)24-18-12-6;;/h7-24H2,1-6H3;2*1H/q+1;;/p-1
InChIKeyAZUHCROAJJSPDB-UHFFFAOYSA-M
XLogP4.19
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(dibutylamino)methylidene-dibutylazanium;chloride;hydrochloride?
The IUPAC name of bis(dibutylamino)methylidene-dibutylazanium;chloride;hydrochloride (CID 11973843) is bis(dibutylamino)methylidene-dibutylazanium;chloride;hydrochloride.
What is the SMILES notation for bis(dibutylamino)methylidene-dibutylazanium;chloride;hydrochloride?
The canonical SMILES for bis(dibutylamino)methylidene-dibutylazanium;chloride;hydrochloride is CCCCN(CCCC)C(N(CCCC)CCCC)=[N+](CCCC)CCCC.Cl.[Cl-].
What is the InChIKey of bis(dibutylamino)methylidene-dibutylazanium;chloride;hydrochloride?
The InChIKey is AZUHCROAJJSPDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H54N3.2ClH/c1-7-13-19-26(20-14-8-2)25(27(21-15-9-3)22-16-10-4)28(23-17-11-5)24-18-12-6;;/h7-24H2,1-6H3;2*1H/q+1;;/p-1.
What are the key properties of bis(dibutylamino)methylidene-dibutylazanium;chloride;hydrochloride?
bis(dibutylamino)methylidene-dibutylazanium;chloride;hydrochloride has a molecular weight of 468.64 g/mol, XLogP of 4.19, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dibutylamino)methylidene-dibutylazanium;chloride;hydrochloride is sourced from PubChem (CID 11973843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).