bis(2-(3-methylphenyl)guanidine);sulfuric acid

C16H24N6O4S — CID 131842572

IUPACbis(2-(3-methylphenyl)guanidine);sulfuric acid
SMILESCc1cccc(N=C(N)N)c1.Cc1cccc(N=C(N)N)c1.O=S(=O)(O)O
InChIInChI=1S/2C8H11N3.H2O4S/c2*1-6-3-2-4-7(5-6)11-8(9)10;1-5(2,3)4/h2*2-5H,1H3,(H4,9,10,11);(H2,1,2,3,4)
InChIKeyVMBGJMQCUMHOMR-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.15
Rot. Bonds2

About bis(2-(3-methylphenyl)guanidine);sulfuric acid

bis(2-(3-methylphenyl)guanidine);sulfuric acid (PubChem CID 131842572) has the molecular formula C16H24N6O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is bis(2-(3-methylphenyl)guanidine);sulfuric acid.

Molecular Properties

Compound Namebis(2-(3-methylphenyl)guanidine);sulfuric acid
PubChem CID131842572
Molecular FormulaC16H24N6O4S
Molecular Weight396.47 g/mol
Exact Mass396.16
IUPAC Namebis(2-(3-methylphenyl)guanidine);sulfuric acid
SMILESCc1cccc(N=C(N)N)c1.Cc1cccc(N=C(N)N)c1.O=S(=O)(O)O
InChIInChI=1S/2C8H11N3.H2O4S/c2*1-6-3-2-4-7(5-6)11-8(9)10;1-5(2,3)4/h2*2-5H,1H3,(H4,9,10,11);(H2,1,2,3,4)
InChIKeyVMBGJMQCUMHOMR-UHFFFAOYSA-N
XLogP1.15
TPSA203.40 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.47
LogP ≤ 51.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

sulfuric acid;1,3-xylene
CID 70361760
bis(3-methylaniline);sulfuric acid;dihydrate
CID 172789732
2-(3-methylsulfonylphenyl)guanidine;nitric acid
CID 67269255
3-methylphenol;sulfuric acid
CID 70180616
N-(3-methylphenyl)butan-2-imine
CID 54385818
2-(diaminomethylideneamino)-4-methylbenzenesulfonic acid
CID 156788571
2-(3-methoxyphenyl)guanidine;nitrous acid
CID 86595100
N-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride
CID 91619584
ethyl-methyl-(3-methylphenyl)imino-oxo-λ6-sulfane
CID 125450389
2-[3-(1-methyltetrazol-5-yl)phenyl]guanidine
CID 54555795
dihydroxy(oxo)azanium;2-[3-(trifluoromethyl)phenyl]guanidine
CID 6333667
2-[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]guanidine
CID 68936157

Frequently Asked Questions

What is the IUPAC name of bis(2-(3-methylphenyl)guanidine);sulfuric acid?
The IUPAC name of bis(2-(3-methylphenyl)guanidine);sulfuric acid (CID 131842572) is bis(2-(3-methylphenyl)guanidine);sulfuric acid.
What is the SMILES notation for bis(2-(3-methylphenyl)guanidine);sulfuric acid?
The canonical SMILES for bis(2-(3-methylphenyl)guanidine);sulfuric acid is Cc1cccc(N=C(N)N)c1.Cc1cccc(N=C(N)N)c1.O=S(=O)(O)O.
What is the InChIKey of bis(2-(3-methylphenyl)guanidine);sulfuric acid?
The InChIKey is VMBGJMQCUMHOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H11N3.H2O4S/c2*1-6-3-2-4-7(5-6)11-8(9)10;1-5(2,3)4/h2*2-5H,1H3,(H4,9,10,11);(H2,1,2,3,4).
What are the key properties of bis(2-(3-methylphenyl)guanidine);sulfuric acid?
bis(2-(3-methylphenyl)guanidine);sulfuric acid has a molecular weight of 396.47 g/mol, XLogP of 1.15, 2 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3-methylphenyl)guanidine);sulfuric acid is sourced from PubChem (CID 131842572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).