bis(2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine);sulfate

C20H26N6O8S-2 — CID 23619453

IUPACbis(2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine);sulfate
SMILESNC(N)=NCc1ccc2c(c1)OCCO2.NC(N)=NCc1ccc2c(c1)OCCO2.O=S(=O)([O-])[O-]
InChIInChI=1S/2C10H13N3O2.H2O4S/c2*11-10(12)13-6-7-1-2-8-9(5-7)15-4-3-14-8;1-5(2,3)4/h2*1-2,5H,3-4,6H2,(H4,11,12,13);(H2,1,2,3,4)/p-2
InChIKeyLSNRHCLNQZVRQD-UHFFFAOYSA-L
MW510.53 g/mol
LogP-0.88
Rot. Bonds4

About bis(2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine);sulfate

bis(2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine);sulfate (PubChem CID 23619453) has the molecular formula C20H26N6O8S-2 and a molecular weight of 510.53 g/mol. Its IUPAC name is bis(2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine);sulfate.

Molecular Properties

Compound Namebis(2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine);sulfate
PubChem CID23619453
Molecular FormulaC20H26N6O8S-2
Molecular Weight510.53 g/mol
Exact Mass510.15
IUPAC Namebis(2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine);sulfate
SMILESNC(N)=NCc1ccc2c(c1)OCCO2.NC(N)=NCc1ccc2c(c1)OCCO2.O=S(=O)([O-])[O-]
InChIInChI=1S/2C10H13N3O2.H2O4S/c2*11-10(12)13-6-7-1-2-8-9(5-7)15-4-3-14-8;1-5(2,3)4/h2*1-2,5H,3-4,6H2,(H4,11,12,13);(H2,1,2,3,4)/p-2
InChIKeyLSNRHCLNQZVRQD-UHFFFAOYSA-L
XLogP-0.88
TPSA245.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 5-0.88
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-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate
CID 23619438
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)guanidine;trifluoromethanesulfonic acid
CID 166434794
2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride
CID 18950021
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanethioamide
CID 82080478
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine
CID 66508239
N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide
CID 63174498
N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide
CID 55160343
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110935085
2-[2-(1,3-benzodioxol-5-yl)ethyl]guanidine;hydrochloride
CID 141469452
2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine
CID 4213946
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methylpropyl)guanidine;hydroiodide
CID 111086610
2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride
CID 67372832

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine);sulfate?
The IUPAC name of bis(2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine);sulfate (CID 23619453) is bis(2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine);sulfate.
What is the SMILES notation for bis(2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine);sulfate?
The canonical SMILES for bis(2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine);sulfate is NC(N)=NCc1ccc2c(c1)OCCO2.NC(N)=NCc1ccc2c(c1)OCCO2.O=S(=O)([O-])[O-].
What is the InChIKey of bis(2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine);sulfate?
The InChIKey is LSNRHCLNQZVRQD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H13N3O2.H2O4S/c2*11-10(12)13-6-7-1-2-8-9(5-7)15-4-3-14-8;1-5(2,3)4/h2*1-2,5H,3-4,6H2,(H4,11,12,13);(H2,1,2,3,4)/p-2.
What are the key properties of bis(2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine);sulfate?
bis(2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine);sulfate has a molecular weight of 510.53 g/mol, XLogP of -0.88, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine);sulfate is sourced from PubChem (CID 23619453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).