but-2-enylidene-methyl-(methyliminomethyl)azanium

C7H13N2+ — CID 123733350

IUPACbut-2-enylidene-methyl-(methyliminomethyl)azanium
SMILESCC=C/C=[N+](C)/C=N/C
InChIInChI=1S/C7H13N2/c1-4-5-6-9(3)7-8-2/h4-7H,1-3H3/q+1/b5-4?,8-7+,9-6+
InChIKeyHAFSNASRCJKMBE-SLBDLNDOSA-N
MW125.19 g/mol
LogP0.93
Rot. Bonds2

About but-2-enylidene-methyl-(methyliminomethyl)azanium

but-2-enylidene-methyl-(methyliminomethyl)azanium (PubChem CID 123733350) has the molecular formula C7H13N2+ and a molecular weight of 125.19 g/mol. Its IUPAC name is but-2-enylidene-methyl-(methyliminomethyl)azanium.

Molecular Properties

Compound Namebut-2-enylidene-methyl-(methyliminomethyl)azanium
PubChem CID123733350
Molecular FormulaC7H13N2+
Molecular Weight125.19 g/mol
Exact Mass125.11
IUPAC Namebut-2-enylidene-methyl-(methyliminomethyl)azanium
SMILESCC=C/C=[N+](C)/C=N/C
InChIInChI=1S/C7H13N2/c1-4-5-6-9(3)7-8-2/h4-7H,1-3H3/q+1/b5-4?,8-7+,9-6+
InChIKeyHAFSNASRCJKMBE-SLBDLNDOSA-N
XLogP0.93
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.19
LogP ≤ 50.93
H-Bond Donors ≤ 50
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_1', 'substructure': 'N/A'}

Analyze but-2-enylidene-methyl-(methyliminomethyl)azanium 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 but-2-enylidene-methyl-(methyliminomethyl)azanium?
The IUPAC name of but-2-enylidene-methyl-(methyliminomethyl)azanium (CID 123733350) is but-2-enylidene-methyl-(methyliminomethyl)azanium.
What is the SMILES notation for but-2-enylidene-methyl-(methyliminomethyl)azanium?
The canonical SMILES for but-2-enylidene-methyl-(methyliminomethyl)azanium is CC=C/C=[N+](C)/C=N/C.
What is the InChIKey of but-2-enylidene-methyl-(methyliminomethyl)azanium?
The InChIKey is HAFSNASRCJKMBE-SLBDLNDOSA-N. The full InChI is InChI=1S/C7H13N2/c1-4-5-6-9(3)7-8-2/h4-7H,1-3H3/q+1/b5-4?,8-7+,9-6+.
What are the key properties of but-2-enylidene-methyl-(methyliminomethyl)azanium?
but-2-enylidene-methyl-(methyliminomethyl)azanium has a molecular weight of 125.19 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enylidene-methyl-(methyliminomethyl)azanium is sourced from PubChem (CID 123733350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).