2-[ethanimidoyl(ethyl)amino]ethyl-pyrrol-1-ium-3-ylazanium

C10H18N4+2 — CID 163848951

IUPAC2-[ethanimidoyl(ethyl)amino]ethyl-pyrrol-1-ium-3-ylazanium
SMILES[H]/N=C(\C)N(CC)CC[NH2+]C1=CC=[N+]=C1
InChIInChI=1S/C10H16N4/c1-3-14(9(2)11)7-6-13-10-4-5-12-8-10/h4-5,8,11H,3,6-7H2,1-2H3/p+2/b11-9+
InChIKeySOGUQXSMFAPLBW-PKNBQFBNSA-P
MW194.28 g/mol
LogP-1.02
Rot. Bonds5

About 2-[ethanimidoyl(ethyl)amino]ethyl-pyrrol-1-ium-3-ylazanium

2-[ethanimidoyl(ethyl)amino]ethyl-pyrrol-1-ium-3-ylazanium (PubChem CID 163848951) has the molecular formula C10H18N4+2 and a molecular weight of 194.28 g/mol. Its IUPAC name is 2-[ethanimidoyl(ethyl)amino]ethyl-pyrrol-1-ium-3-ylazanium.

Molecular Properties

Compound Name2-[ethanimidoyl(ethyl)amino]ethyl-pyrrol-1-ium-3-ylazanium
PubChem CID163848951
Molecular FormulaC10H18N4+2
Molecular Weight194.28 g/mol
Exact Mass194.15
IUPAC Name2-[ethanimidoyl(ethyl)amino]ethyl-pyrrol-1-ium-3-ylazanium
SMILES[H]/N=C(\C)N(CC)CC[NH2+]C1=CC=[N+]=C1
InChIInChI=1S/C10H16N4/c1-3-14(9(2)11)7-6-13-10-4-5-12-8-10/h4-5,8,11H,3,6-7H2,1-2H3/p+2/b11-9+
InChIKeySOGUQXSMFAPLBW-PKNBQFBNSA-P
XLogP-1.02
TPSA57.80 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-[ethanimidoyl(ethyl)amino]ethyl-pyrrol-1-ium-3-ylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[ethanimidoyl(ethyl)amino]ethyl-pyrrol-1-ium-3-ylazanium?
The IUPAC name of 2-[ethanimidoyl(ethyl)amino]ethyl-pyrrol-1-ium-3-ylazanium (CID 163848951) is 2-[ethanimidoyl(ethyl)amino]ethyl-pyrrol-1-ium-3-ylazanium.
What is the SMILES notation for 2-[ethanimidoyl(ethyl)amino]ethyl-pyrrol-1-ium-3-ylazanium?
The canonical SMILES for 2-[ethanimidoyl(ethyl)amino]ethyl-pyrrol-1-ium-3-ylazanium is [H]/N=C(\C)N(CC)CC[NH2+]C1=CC=[N+]=C1.
What is the InChIKey of 2-[ethanimidoyl(ethyl)amino]ethyl-pyrrol-1-ium-3-ylazanium?
The InChIKey is SOGUQXSMFAPLBW-PKNBQFBNSA-P. The full InChI is InChI=1S/C10H16N4/c1-3-14(9(2)11)7-6-13-10-4-5-12-8-10/h4-5,8,11H,3,6-7H2,1-2H3/p+2/b11-9+.
What are the key properties of 2-[ethanimidoyl(ethyl)amino]ethyl-pyrrol-1-ium-3-ylazanium?
2-[ethanimidoyl(ethyl)amino]ethyl-pyrrol-1-ium-3-ylazanium has a molecular weight of 194.28 g/mol, XLogP of -1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethanimidoyl(ethyl)amino]ethyl-pyrrol-1-ium-3-ylazanium is sourced from PubChem (CID 163848951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).