3-(ethyliminomethylideneamino)propyl-dimethyl-[2-(methylamino)-2-oxoethyl]azanium

C11H23N4O+ — CID 58783000

IUPAC3-(ethyliminomethylideneamino)propyl-dimethyl-[2-(methylamino)-2-oxoethyl]azanium
SMILESCCN=C=NCCC[N+](C)(C)CC(=O)NC
InChIInChI=1S/C11H22N4O/c1-5-13-10-14-7-6-8-15(3,4)9-11(16)12-2/h5-9H2,1-4H3/p+1
InChIKeyLIMYJQRVSWQPSQ-UHFFFAOYSA-O
MW227.33 g/mol
LogP0.39
Rot. Bonds7

About 3-(ethyliminomethylideneamino)propyl-dimethyl-[2-(methylamino)-2-oxoethyl]azanium

3-(ethyliminomethylideneamino)propyl-dimethyl-[2-(methylamino)-2-oxoethyl]azanium (PubChem CID 58783000) has the molecular formula C11H23N4O+ and a molecular weight of 227.33 g/mol. Its IUPAC name is 3-(ethyliminomethylideneamino)propyl-dimethyl-[2-(methylamino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name3-(ethyliminomethylideneamino)propyl-dimethyl-[2-(methylamino)-2-oxoethyl]azanium
PubChem CID58783000
Molecular FormulaC11H23N4O+
Molecular Weight227.33 g/mol
Exact Mass227.19
IUPAC Name3-(ethyliminomethylideneamino)propyl-dimethyl-[2-(methylamino)-2-oxoethyl]azanium
SMILESCCN=C=NCCC[N+](C)(C)CC(=O)NC
InChIInChI=1S/C11H22N4O/c1-5-13-10-14-7-6-8-15(3,4)9-11(16)12-2/h5-9H2,1-4H3/p+1
InChIKeyLIMYJQRVSWQPSQ-UHFFFAOYSA-O
XLogP0.39
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethyliminomethylideneamino)propyl-dimethyl-[2-(methylamino)-2-oxoethyl]azanium?
The IUPAC name of 3-(ethyliminomethylideneamino)propyl-dimethyl-[2-(methylamino)-2-oxoethyl]azanium (CID 58783000) is 3-(ethyliminomethylideneamino)propyl-dimethyl-[2-(methylamino)-2-oxoethyl]azanium.
What is the SMILES notation for 3-(ethyliminomethylideneamino)propyl-dimethyl-[2-(methylamino)-2-oxoethyl]azanium?
The canonical SMILES for 3-(ethyliminomethylideneamino)propyl-dimethyl-[2-(methylamino)-2-oxoethyl]azanium is CCN=C=NCCC[N+](C)(C)CC(=O)NC.
What is the InChIKey of 3-(ethyliminomethylideneamino)propyl-dimethyl-[2-(methylamino)-2-oxoethyl]azanium?
The InChIKey is LIMYJQRVSWQPSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H22N4O/c1-5-13-10-14-7-6-8-15(3,4)9-11(16)12-2/h5-9H2,1-4H3/p+1.
What are the key properties of 3-(ethyliminomethylideneamino)propyl-dimethyl-[2-(methylamino)-2-oxoethyl]azanium?
3-(ethyliminomethylideneamino)propyl-dimethyl-[2-(methylamino)-2-oxoethyl]azanium has a molecular weight of 227.33 g/mol, XLogP of 0.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethyliminomethylideneamino)propyl-dimethyl-[2-(methylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 58783000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).