bis(ethylamino)methylidene-(2-methoxy-2-oxoethyl)-methylazanium

C9H20N3O2+ — CID 101471855

IUPACbis(ethylamino)methylidene-(2-methoxy-2-oxoethyl)-methylazanium
SMILESCCNC(NCC)=[N+](C)CC(=O)OC
InChIInChI=1S/C9H19N3O2/c1-5-10-9(11-6-2)12(3)7-8(13)14-4/h5-7H2,1-4H3,(H,10,11)/p+1
InChIKeyNDUFIZQLMGOMRB-UHFFFAOYSA-O
MW202.28 g/mol
LogP-0.62
Rot. Bonds4

About bis(ethylamino)methylidene-(2-methoxy-2-oxoethyl)-methylazanium

bis(ethylamino)methylidene-(2-methoxy-2-oxoethyl)-methylazanium (PubChem CID 101471855) has the molecular formula C9H20N3O2+ and a molecular weight of 202.28 g/mol. Its IUPAC name is bis(ethylamino)methylidene-(2-methoxy-2-oxoethyl)-methylazanium.

Molecular Properties

Compound Namebis(ethylamino)methylidene-(2-methoxy-2-oxoethyl)-methylazanium
PubChem CID101471855
Molecular FormulaC9H20N3O2+
Molecular Weight202.28 g/mol
Exact Mass202.16
IUPAC Namebis(ethylamino)methylidene-(2-methoxy-2-oxoethyl)-methylazanium
SMILESCCNC(NCC)=[N+](C)CC(=O)OC
InChIInChI=1S/C9H19N3O2/c1-5-10-9(11-6-2)12(3)7-8(13)14-4/h5-7H2,1-4H3,(H,10,11)/p+1
InChIKeyNDUFIZQLMGOMRB-UHFFFAOYSA-O
XLogP-0.62
TPSA53.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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(ethylamino)methylidene-(2-methoxy-2-oxoethyl)-methylazanium?
The IUPAC name of bis(ethylamino)methylidene-(2-methoxy-2-oxoethyl)-methylazanium (CID 101471855) is bis(ethylamino)methylidene-(2-methoxy-2-oxoethyl)-methylazanium.
What is the SMILES notation for bis(ethylamino)methylidene-(2-methoxy-2-oxoethyl)-methylazanium?
The canonical SMILES for bis(ethylamino)methylidene-(2-methoxy-2-oxoethyl)-methylazanium is CCNC(NCC)=[N+](C)CC(=O)OC.
What is the InChIKey of bis(ethylamino)methylidene-(2-methoxy-2-oxoethyl)-methylazanium?
The InChIKey is NDUFIZQLMGOMRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19N3O2/c1-5-10-9(11-6-2)12(3)7-8(13)14-4/h5-7H2,1-4H3,(H,10,11)/p+1.
What are the key properties of bis(ethylamino)methylidene-(2-methoxy-2-oxoethyl)-methylazanium?
bis(ethylamino)methylidene-(2-methoxy-2-oxoethyl)-methylazanium has a molecular weight of 202.28 g/mol, XLogP of -0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethylamino)methylidene-(2-methoxy-2-oxoethyl)-methylazanium is sourced from PubChem (CID 101471855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).