bis(diethylamino)methylidene-diethylazanium iodide

C13H30IN3 — CID 13127976

IUPACbis(diethylamino)methylidene-diethylazanium iodide
SMILESCCN(CC)C(N(CC)CC)=[N+](CC)CC.[I-]
InChIInChI=1S/C13H30N3.HI/c1-7-14(8-2)13(15(9-3)10-4)16(11-5)12-6;/h7-12H2,1-6H3;1H/q+1;/p-1
InChIKeyISMSECRJRQWSMY-UHFFFAOYSA-M
MW355.31 g/mol
LogP-0.92
Rot. Bonds6

About bis(diethylamino)methylidene-diethylazanium iodide

bis(diethylamino)methylidene-diethylazanium iodide (PubChem CID 13127976) has the molecular formula C13H30IN3 and a molecular weight of 355.31 g/mol. Its IUPAC name is bis(diethylamino)methylidene-diethylazanium iodide.

Molecular Properties

Compound Namebis(diethylamino)methylidene-diethylazanium iodide
PubChem CID13127976
Molecular FormulaC13H30IN3
Molecular Weight355.31 g/mol
Exact Mass355.15
IUPAC Namebis(diethylamino)methylidene-diethylazanium iodide
SMILESCCN(CC)C(N(CC)CC)=[N+](CC)CC.[I-]
InChIInChI=1S/C13H30N3.HI/c1-7-14(8-2)13(15(9-3)10-4)16(11-5)12-6;/h7-12H2,1-6H3;1H/q+1;/p-1
InChIKeyISMSECRJRQWSMY-UHFFFAOYSA-M
XLogP-0.92
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 5-0.92
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': 'iodine', '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-diethylazanium iodide?
The IUPAC name of bis(diethylamino)methylidene-diethylazanium iodide (CID 13127976) is bis(diethylamino)methylidene-diethylazanium iodide.
What is the SMILES notation for bis(diethylamino)methylidene-diethylazanium iodide?
The canonical SMILES for bis(diethylamino)methylidene-diethylazanium iodide is CCN(CC)C(N(CC)CC)=[N+](CC)CC.[I-].
What is the InChIKey of bis(diethylamino)methylidene-diethylazanium iodide?
The InChIKey is ISMSECRJRQWSMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30N3.HI/c1-7-14(8-2)13(15(9-3)10-4)16(11-5)12-6;/h7-12H2,1-6H3;1H/q+1;/p-1.
What are the key properties of bis(diethylamino)methylidene-diethylazanium iodide?
bis(diethylamino)methylidene-diethylazanium iodide has a molecular weight of 355.31 g/mol, XLogP of -0.92, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diethylamino)methylidene-diethylazanium iodide is sourced from PubChem (CID 13127976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).