bis(diethylamino)methylidene-dibutylazanium chloride

C17H38ClN3 — CID 13127893

IUPACbis(diethylamino)methylidene-dibutylazanium chloride
SMILESCCCC[N+](CCCC)=C(N(CC)CC)N(CC)CC.[Cl-]
InChIInChI=1S/C17H38N3.ClH/c1-7-13-15-20(16-14-8-2)17(18(9-3)10-4)19(11-5)12-6;/h7-16H2,1-6H3;1H/q+1;/p-1
InChIKeyZBOHREJNHNIBPL-UHFFFAOYSA-M
MW319.97 g/mol
LogP0.64
Rot. Bonds10

About bis(diethylamino)methylidene-dibutylazanium chloride

bis(diethylamino)methylidene-dibutylazanium chloride (PubChem CID 13127893) has the molecular formula C17H38ClN3 and a molecular weight of 319.97 g/mol. Its IUPAC name is bis(diethylamino)methylidene-dibutylazanium chloride.

Molecular Properties

Compound Namebis(diethylamino)methylidene-dibutylazanium chloride
PubChem CID13127893
Molecular FormulaC17H38ClN3
Molecular Weight319.97 g/mol
Exact Mass319.28
IUPAC Namebis(diethylamino)methylidene-dibutylazanium chloride
SMILESCCCC[N+](CCCC)=C(N(CC)CC)N(CC)CC.[Cl-]
InChIInChI=1S/C17H38N3.ClH/c1-7-13-15-20(16-14-8-2)17(18(9-3)10-4)19(11-5)12-6;/h7-16H2,1-6H3;1H/q+1;/p-1
InChIKeyZBOHREJNHNIBPL-UHFFFAOYSA-M
XLogP0.64
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.97
LogP ≤ 50.64
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(diethylamino)methylidene-dibutylazanium chloride?
The IUPAC name of bis(diethylamino)methylidene-dibutylazanium chloride (CID 13127893) is bis(diethylamino)methylidene-dibutylazanium chloride.
What is the SMILES notation for bis(diethylamino)methylidene-dibutylazanium chloride?
The canonical SMILES for bis(diethylamino)methylidene-dibutylazanium chloride is CCCC[N+](CCCC)=C(N(CC)CC)N(CC)CC.[Cl-].
What is the InChIKey of bis(diethylamino)methylidene-dibutylazanium chloride?
The InChIKey is ZBOHREJNHNIBPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H38N3.ClH/c1-7-13-15-20(16-14-8-2)17(18(9-3)10-4)19(11-5)12-6;/h7-16H2,1-6H3;1H/q+1;/p-1.
What are the key properties of bis(diethylamino)methylidene-dibutylazanium chloride?
bis(diethylamino)methylidene-dibutylazanium chloride has a molecular weight of 319.97 g/mol, XLogP of 0.64, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diethylamino)methylidene-dibutylazanium chloride is sourced from PubChem (CID 13127893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).