ethenyl-[2-(2-methoxyethylamino)-2-oxoethyl]-(methylaminomethylidene)azanium

C9H18N3O2+ — CID 58400502

IUPACethenyl-[2-(2-methoxyethylamino)-2-oxoethyl]-(methylaminomethylidene)azanium
SMILESC=C/[N+](=C\NC)CC(=O)NCCOC
InChIInChI=1S/C9H17N3O2/c1-4-12(8-10-2)7-9(13)11-5-6-14-3/h4,8H,1,5-7H2,2-3H3,(H,11,13)/p+1
InChIKeyDBJMSCLYCNISDJ-UHFFFAOYSA-O
MW200.26 g/mol
LogP-0.85
Rot. Bonds7

About ethenyl-[2-(2-methoxyethylamino)-2-oxoethyl]-(methylaminomethylidene)azanium

ethenyl-[2-(2-methoxyethylamino)-2-oxoethyl]-(methylaminomethylidene)azanium (PubChem CID 58400502) has the molecular formula C9H18N3O2+ and a molecular weight of 200.26 g/mol. Its IUPAC name is ethenyl-[2-(2-methoxyethylamino)-2-oxoethyl]-(methylaminomethylidene)azanium.

Molecular Properties

Compound Nameethenyl-[2-(2-methoxyethylamino)-2-oxoethyl]-(methylaminomethylidene)azanium
PubChem CID58400502
Molecular FormulaC9H18N3O2+
Molecular Weight200.26 g/mol
Exact Mass200.14
IUPAC Nameethenyl-[2-(2-methoxyethylamino)-2-oxoethyl]-(methylaminomethylidene)azanium
SMILESC=C/[N+](=C\NC)CC(=O)NCCOC
InChIInChI=1S/C9H17N3O2/c1-4-12(8-10-2)7-9(13)11-5-6-14-3/h4,8H,1,5-7H2,2-3H3,(H,11,13)/p+1
InChIKeyDBJMSCLYCNISDJ-UHFFFAOYSA-O
XLogP-0.85
TPSA53.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 ethenyl-[2-(2-methoxyethylamino)-2-oxoethyl]-(methylaminomethylidene)azanium?
The IUPAC name of ethenyl-[2-(2-methoxyethylamino)-2-oxoethyl]-(methylaminomethylidene)azanium (CID 58400502) is ethenyl-[2-(2-methoxyethylamino)-2-oxoethyl]-(methylaminomethylidene)azanium.
What is the SMILES notation for ethenyl-[2-(2-methoxyethylamino)-2-oxoethyl]-(methylaminomethylidene)azanium?
The canonical SMILES for ethenyl-[2-(2-methoxyethylamino)-2-oxoethyl]-(methylaminomethylidene)azanium is C=C/[N+](=C\NC)CC(=O)NCCOC.
What is the InChIKey of ethenyl-[2-(2-methoxyethylamino)-2-oxoethyl]-(methylaminomethylidene)azanium?
The InChIKey is DBJMSCLYCNISDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17N3O2/c1-4-12(8-10-2)7-9(13)11-5-6-14-3/h4,8H,1,5-7H2,2-3H3,(H,11,13)/p+1.
What are the key properties of ethenyl-[2-(2-methoxyethylamino)-2-oxoethyl]-(methylaminomethylidene)azanium?
ethenyl-[2-(2-methoxyethylamino)-2-oxoethyl]-(methylaminomethylidene)azanium has a molecular weight of 200.26 g/mol, XLogP of -0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl-[2-(2-methoxyethylamino)-2-oxoethyl]-(methylaminomethylidene)azanium is sourced from PubChem (CID 58400502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).