2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl-trimethylazanium

C8H21N4+ — CID 22977235

IUPAC2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl-trimethylazanium
SMILESC/N=C(\NC)NCC[N+](C)(C)C
InChIInChI=1S/C8H21N4/c1-9-8(10-2)11-6-7-12(3,4)5/h6-7H2,1-5H3,(H2,9,10,11)/q+1
InChIKeyHURPHXUNBNYENW-UHFFFAOYSA-N
MW173.28 g/mol
LogP-0.51
Rot. Bonds3

About 2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl-trimethylazanium

2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl-trimethylazanium (PubChem CID 22977235) has the molecular formula C8H21N4+ and a molecular weight of 173.28 g/mol. Its IUPAC name is 2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl-trimethylazanium
PubChem CID22977235
Molecular FormulaC8H21N4+
Molecular Weight173.28 g/mol
Exact Mass173.18
IUPAC Name2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl-trimethylazanium
SMILESC/N=C(\NC)NCC[N+](C)(C)C
InChIInChI=1S/C8H21N4/c1-9-8(10-2)11-6-7-12(3,4)5/h6-7H2,1-5H3,(H2,9,10,11)/q+1
InChIKeyHURPHXUNBNYENW-UHFFFAOYSA-N
XLogP-0.51
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 5-0.51
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_2', 'substructure': 'N/A'}

Analyze 2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl-trimethylazanium 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-[(N,N'-dimethylcarbamimidoyl)amino]ethyl-trimethylazanium?
The IUPAC name of 2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl-trimethylazanium (CID 22977235) is 2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl-trimethylazanium?
The canonical SMILES for 2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl-trimethylazanium is C/N=C(\NC)NCC[N+](C)(C)C.
What is the InChIKey of 2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl-trimethylazanium?
The InChIKey is HURPHXUNBNYENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21N4/c1-9-8(10-2)11-6-7-12(3,4)5/h6-7H2,1-5H3,(H2,9,10,11)/q+1.
What are the key properties of 2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl-trimethylazanium?
2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl-trimethylazanium has a molecular weight of 173.28 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl-trimethylazanium is sourced from PubChem (CID 22977235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).