2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine;sulfuric acid

C9H21N3O6S — CID 158101899

IUPAC2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine;sulfuric acid
SMILESCCC1(CC)OCC(CN=C(N)N)O1.O=S(=O)(O)O
InChIInChI=1S/C9H19N3O2.H2O4S/c1-3-9(4-2)13-6-7(14-9)5-12-8(10)11;1-5(2,3)4/h7H,3-6H2,1-2H3,(H4,10,11,12);(H2,1,2,3,4)
InChIKeyFPJCMAUAIGJHDO-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.46
Rot. Bonds4

About 2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine;sulfuric acid

2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine;sulfuric acid (PubChem CID 158101899) has the molecular formula C9H21N3O6S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine;sulfuric acid.

Molecular Properties

Compound Name2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine;sulfuric acid
PubChem CID158101899
Molecular FormulaC9H21N3O6S
Molecular Weight299.35 g/mol
Exact Mass299.12
IUPAC Name2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine;sulfuric acid
SMILESCCC1(CC)OCC(CN=C(N)N)O1.O=S(=O)(O)O
InChIInChI=1S/C9H19N3O2.H2O4S/c1-3-9(4-2)13-6-7(14-9)5-12-8(10)11;1-5(2,3)4/h7H,3-6H2,1-2H3,(H4,10,11,12);(H2,1,2,3,4)
InChIKeyFPJCMAUAIGJHDO-UHFFFAOYSA-N
XLogP-0.46
TPSA157.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine;sulfuric acid?
The IUPAC name of 2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine;sulfuric acid (CID 158101899) is 2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine;sulfuric acid.
What is the SMILES notation for 2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine;sulfuric acid?
The canonical SMILES for 2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine;sulfuric acid is CCC1(CC)OCC(CN=C(N)N)O1.O=S(=O)(O)O.
What is the InChIKey of 2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine;sulfuric acid?
The InChIKey is FPJCMAUAIGJHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2.H2O4S/c1-3-9(4-2)13-6-7(14-9)5-12-8(10)11;1-5(2,3)4/h7H,3-6H2,1-2H3,(H4,10,11,12);(H2,1,2,3,4).
What are the key properties of 2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine;sulfuric acid?
2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine;sulfuric acid has a molecular weight of 299.35 g/mol, XLogP of -0.46, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine;sulfuric acid is sourced from PubChem (CID 158101899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).