1-(diethylamino)butylidene-diethylazanium

C12H27N2+ — CID 23311443

IUPAC1-(diethylamino)butylidene-diethylazanium
SMILESCCCC(N(CC)CC)=[N+](CC)CC
InChIInChI=1S/C12H27N2/c1-6-11-12(13(7-2)8-3)14(9-4)10-5/h6-11H2,1-5H3/q+1
InChIKeyDDVHXRNTVNBAJU-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.58
Rot. Bonds6

About 1-(diethylamino)butylidene-diethylazanium

1-(diethylamino)butylidene-diethylazanium (PubChem CID 23311443) has the molecular formula C12H27N2+ and a molecular weight of 199.36 g/mol. Its IUPAC name is 1-(diethylamino)butylidene-diethylazanium.

Molecular Properties

Compound Name1-(diethylamino)butylidene-diethylazanium
PubChem CID23311443
Molecular FormulaC12H27N2+
Molecular Weight199.36 g/mol
Exact Mass199.22
IUPAC Name1-(diethylamino)butylidene-diethylazanium
SMILESCCCC(N(CC)CC)=[N+](CC)CC
InChIInChI=1S/C12H27N2/c1-6-11-12(13(7-2)8-3)14(9-4)10-5/h6-11H2,1-5H3/q+1
InChIKeyDDVHXRNTVNBAJU-UHFFFAOYSA-N
XLogP2.58
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.58
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 1-(diethylamino)butylidene-diethylazanium?
The IUPAC name of 1-(diethylamino)butylidene-diethylazanium (CID 23311443) is 1-(diethylamino)butylidene-diethylazanium.
What is the SMILES notation for 1-(diethylamino)butylidene-diethylazanium?
The canonical SMILES for 1-(diethylamino)butylidene-diethylazanium is CCCC(N(CC)CC)=[N+](CC)CC.
What is the InChIKey of 1-(diethylamino)butylidene-diethylazanium?
The InChIKey is DDVHXRNTVNBAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N2/c1-6-11-12(13(7-2)8-3)14(9-4)10-5/h6-11H2,1-5H3/q+1.
What are the key properties of 1-(diethylamino)butylidene-diethylazanium?
1-(diethylamino)butylidene-diethylazanium has a molecular weight of 199.36 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)butylidene-diethylazanium is sourced from PubChem (CID 23311443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).