2-benzyl-1-iodoguanidine;sulfuric acid

C8H12IN3O4S — CID 88653570

IUPAC2-benzyl-1-iodoguanidine;sulfuric acid
SMILESN/C(=N\Cc1ccccc1)NI.O=S(=O)(O)O
InChIInChI=1S/C8H10IN3.H2O4S/c9-12-8(10)11-6-7-4-2-1-3-5-7;1-5(2,3)4/h1-5H,6H2,(H3,10,11,12);(H2,1,2,3,4)
InChIKeyOVSGLOISEHZNGM-UHFFFAOYSA-N
MW373.17 g/mol
LogP0.79
Rot. Bonds2

About 2-benzyl-1-iodoguanidine;sulfuric acid

2-benzyl-1-iodoguanidine;sulfuric acid (PubChem CID 88653570) has the molecular formula C8H12IN3O4S and a molecular weight of 373.17 g/mol. Its IUPAC name is 2-benzyl-1-iodoguanidine;sulfuric acid.

Molecular Properties

Compound Name2-benzyl-1-iodoguanidine;sulfuric acid
PubChem CID88653570
Molecular FormulaC8H12IN3O4S
Molecular Weight373.17 g/mol
Exact Mass372.96
IUPAC Name2-benzyl-1-iodoguanidine;sulfuric acid
SMILESN/C(=N\Cc1ccccc1)NI.O=S(=O)(O)O
InChIInChI=1S/C8H10IN3.H2O4S/c9-12-8(10)11-6-7-4-2-1-3-5-7;1-5(2,3)4/h1-5H,6H2,(H3,10,11,12);(H2,1,2,3,4)
InChIKeyOVSGLOISEHZNGM-UHFFFAOYSA-N
XLogP0.79
TPSA125.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.17
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine
CID 155530379
2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine
CID 12991061
2-benzyl-1-phenylguanidine
CID 12910062
2-benzyl-1-(4-methylsulfonylphenyl)guanidine
CID 130567654
2-benzyl-1-[(E)-[10-[(E)-[(N'-benzylcarbamimidoyl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]guanidine
CID 23471455
2-benzyl-1-propan-2-yloxyguanidine
CID 130964833
[[N'-[(3-iodophenyl)methyl]carbamimidoyl]amino] hydrogen sulfate
CID 25014102
2-benzyl-1-[2-(dimethylamino)phenyl]guanidine
CID 130568032
2-benzyl-1-propoxyguanidine
CID 130609795
2-benzyl-1-(2,5-difluorophenyl)guanidine
CID 130567646
N-(N'-benzylcarbamimidoyl)-1H-pyrrole-2-carboxamide
CID 101271283
N'-benzyl-2-hydroxyethanimidamide
CID 90668671

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-iodoguanidine;sulfuric acid?
The IUPAC name of 2-benzyl-1-iodoguanidine;sulfuric acid (CID 88653570) is 2-benzyl-1-iodoguanidine;sulfuric acid.
What is the SMILES notation for 2-benzyl-1-iodoguanidine;sulfuric acid?
The canonical SMILES for 2-benzyl-1-iodoguanidine;sulfuric acid is N/C(=N\Cc1ccccc1)NI.O=S(=O)(O)O.
What is the InChIKey of 2-benzyl-1-iodoguanidine;sulfuric acid?
The InChIKey is OVSGLOISEHZNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10IN3.H2O4S/c9-12-8(10)11-6-7-4-2-1-3-5-7;1-5(2,3)4/h1-5H,6H2,(H3,10,11,12);(H2,1,2,3,4).
What are the key properties of 2-benzyl-1-iodoguanidine;sulfuric acid?
2-benzyl-1-iodoguanidine;sulfuric acid has a molecular weight of 373.17 g/mol, XLogP of 0.79, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-iodoguanidine;sulfuric acid is sourced from PubChem (CID 88653570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).