bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate

C18H22N6O8S-2 — CID 23619438

IUPACbis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate
SMILESNC(N)=NCc1ccc2c(c1)OCO2.NC(N)=NCc1ccc2c(c1)OCO2.O=S(=O)([O-])[O-]
InChIInChI=1S/2C9H11N3O2.H2O4S/c2*10-9(11)12-4-6-1-2-7-8(3-6)14-5-13-7;1-5(2,3)4/h2*1-3H,4-5H2,(H4,10,11,12);(H2,1,2,3,4)/p-2
InChIKeyQMXJIKQXUYRZIE-UHFFFAOYSA-L
MW482.48 g/mol
LogP-0.96
Rot. Bonds4

About bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate

bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate (PubChem CID 23619438) has the molecular formula C18H22N6O8S-2 and a molecular weight of 482.48 g/mol. Its IUPAC name is bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate.

Molecular Properties

Compound Namebis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate
PubChem CID23619438
Molecular FormulaC18H22N6O8S-2
Molecular Weight482.48 g/mol
Exact Mass482.12
IUPAC Namebis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate
SMILESNC(N)=NCc1ccc2c(c1)OCO2.NC(N)=NCc1ccc2c(c1)OCO2.O=S(=O)([O-])[O-]
InChIInChI=1S/2C9H11N3O2.H2O4S/c2*10-9(11)12-4-6-1-2-7-8(3-6)14-5-13-7;1-5(2,3)4/h2*1-3H,4-5H2,(H4,10,11,12);(H2,1,2,3,4)/p-2
InChIKeyQMXJIKQXUYRZIE-UHFFFAOYSA-L
XLogP-0.96
TPSA245.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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Related Compounds

bis(2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine);sulfate
CID 23619453
2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride
CID 18950021
N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide
CID 63174498
N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide
CID 55160343
2-[2-(1,3-benzodioxol-5-yl)ethyl]guanidine;hydrochloride
CID 141469452
2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine
CID 4213946
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride
CID 67372832
N'-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperidine-1-carboximidamide
CID 110919465
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111844440
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)guanidine;trifluoromethanesulfonic acid
CID 166434794

Frequently Asked Questions

What is the IUPAC name of bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate?
The IUPAC name of bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate (CID 23619438) is bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate.
What is the SMILES notation for bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate?
The canonical SMILES for bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate is NC(N)=NCc1ccc2c(c1)OCO2.NC(N)=NCc1ccc2c(c1)OCO2.O=S(=O)([O-])[O-].
What is the InChIKey of bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate?
The InChIKey is QMXJIKQXUYRZIE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H11N3O2.H2O4S/c2*10-9(11)12-4-6-1-2-7-8(3-6)14-5-13-7;1-5(2,3)4/h2*1-3H,4-5H2,(H4,10,11,12);(H2,1,2,3,4)/p-2.
What are the key properties of bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate?
bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate has a molecular weight of 482.48 g/mol, XLogP of -0.96, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate is sourced from PubChem (CID 23619438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).