bis((N-benzyl-N'-methylcarbamimidoyl)-methylazanium);sulfate

C20H32N6O4S — CID 8248

IUPACbis((N-benzyl-N'-methylcarbamimidoyl)-methylazanium);sulfate
SMILESC/N=C(/NCc1ccccc1)[NH2+]C.C/N=C(/NCc1ccccc1)[NH2+]C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C10H15N3.H2O4S/c2*1-11-10(12-2)13-8-9-6-4-3-5-7-9;1-5(2,3)4/h2*3-7H,8H2,1-2H3,(H2,11,12,13);(H2,1,2,3,4)
InChIKeyYTIJUXVIZLYQTB-UHFFFAOYSA-N
MW452.58 g/mol
LogP-1.43
Rot. Bonds4

About bis((N-benzyl-N'-methylcarbamimidoyl)-methylazanium);sulfate

bis((N-benzyl-N'-methylcarbamimidoyl)-methylazanium);sulfate (PubChem CID 8248) has the molecular formula C20H32N6O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is bis((N-benzyl-N'-methylcarbamimidoyl)-methylazanium);sulfate.

Molecular Properties

Compound Namebis((N-benzyl-N'-methylcarbamimidoyl)-methylazanium);sulfate
PubChem CID8248
Molecular FormulaC20H32N6O4S
Molecular Weight452.58 g/mol
Exact Mass452.22
IUPAC Namebis((N-benzyl-N'-methylcarbamimidoyl)-methylazanium);sulfate
SMILESC/N=C(/NCc1ccccc1)[NH2+]C.C/N=C(/NCc1ccccc1)[NH2+]C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C10H15N3.H2O4S/c2*1-11-10(12-2)13-8-9-6-4-3-5-7-9;1-5(2,3)4/h2*3-7H,8H2,1-2H3,(H2,11,12,13);(H2,1,2,3,4)
InChIKeyYTIJUXVIZLYQTB-UHFFFAOYSA-N
XLogP-1.43
TPSA162.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((N-benzyl-N'-methylcarbamimidoyl)-methylazanium);sulfate?
The IUPAC name of bis((N-benzyl-N'-methylcarbamimidoyl)-methylazanium);sulfate (CID 8248) is bis((N-benzyl-N'-methylcarbamimidoyl)-methylazanium);sulfate.
What is the SMILES notation for bis((N-benzyl-N'-methylcarbamimidoyl)-methylazanium);sulfate?
The canonical SMILES for bis((N-benzyl-N'-methylcarbamimidoyl)-methylazanium);sulfate is C/N=C(/NCc1ccccc1)[NH2+]C.C/N=C(/NCc1ccccc1)[NH2+]C.O=S(=O)([O-])[O-].
What is the InChIKey of bis((N-benzyl-N'-methylcarbamimidoyl)-methylazanium);sulfate?
The InChIKey is YTIJUXVIZLYQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15N3.H2O4S/c2*1-11-10(12-2)13-8-9-6-4-3-5-7-9;1-5(2,3)4/h2*3-7H,8H2,1-2H3,(H2,11,12,13);(H2,1,2,3,4).
What are the key properties of bis((N-benzyl-N'-methylcarbamimidoyl)-methylazanium);sulfate?
bis((N-benzyl-N'-methylcarbamimidoyl)-methylazanium);sulfate has a molecular weight of 452.58 g/mol, XLogP of -1.43, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((N-benzyl-N'-methylcarbamimidoyl)-methylazanium);sulfate is sourced from PubChem (CID 8248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).