(dipropylamino)methylidene-dipropylazanium;methyl sulfate

C14H32N2O4S — CID 22166025

IUPAC(dipropylamino)methylidene-dipropylazanium;methyl sulfate
SMILESCCCN(C=[N+](CCC)CCC)CCC.COS(=O)(=O)[O-]
InChIInChI=1S/C13H29N2.CH4O4S/c1-5-9-14(10-6-2)13-15(11-7-3)12-8-4;1-5-6(2,3)4/h13H,5-12H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJPSBTKNKKBQFLE-UHFFFAOYSA-M
MW324.49 g/mol
LogP2.06
Rot. Bonds10

About (dipropylamino)methylidene-dipropylazanium;methyl sulfate

(dipropylamino)methylidene-dipropylazanium;methyl sulfate (PubChem CID 22166025) has the molecular formula C14H32N2O4S and a molecular weight of 324.49 g/mol. Its IUPAC name is (dipropylamino)methylidene-dipropylazanium;methyl sulfate.

Molecular Properties

Compound Name(dipropylamino)methylidene-dipropylazanium;methyl sulfate
PubChem CID22166025
Molecular FormulaC14H32N2O4S
Molecular Weight324.49 g/mol
Exact Mass324.21
IUPAC Name(dipropylamino)methylidene-dipropylazanium;methyl sulfate
SMILESCCCN(C=[N+](CCC)CCC)CCC.COS(=O)(=O)[O-]
InChIInChI=1S/C13H29N2.CH4O4S/c1-5-9-14(10-6-2)13-15(11-7-3)12-8-4;1-5-6(2,3)4/h13H,5-12H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJPSBTKNKKBQFLE-UHFFFAOYSA-M
XLogP2.06
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (dipropylamino)methylidene-dipropylazanium;methyl sulfate?
The IUPAC name of (dipropylamino)methylidene-dipropylazanium;methyl sulfate (CID 22166025) is (dipropylamino)methylidene-dipropylazanium;methyl sulfate.
What is the SMILES notation for (dipropylamino)methylidene-dipropylazanium;methyl sulfate?
The canonical SMILES for (dipropylamino)methylidene-dipropylazanium;methyl sulfate is CCCN(C=[N+](CCC)CCC)CCC.COS(=O)(=O)[O-].
What is the InChIKey of (dipropylamino)methylidene-dipropylazanium;methyl sulfate?
The InChIKey is JPSBTKNKKBQFLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H29N2.CH4O4S/c1-5-9-14(10-6-2)13-15(11-7-3)12-8-4;1-5-6(2,3)4/h13H,5-12H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of (dipropylamino)methylidene-dipropylazanium;methyl sulfate?
(dipropylamino)methylidene-dipropylazanium;methyl sulfate has a molecular weight of 324.49 g/mol, XLogP of 2.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (dipropylamino)methylidene-dipropylazanium;methyl sulfate is sourced from PubChem (CID 22166025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).