2-(1,3-dioxolan-4-ylmethyl)guanidine;sulfuric acid

C5H13N3O6S — CID 159103051

IUPAC2-(1,3-dioxolan-4-ylmethyl)guanidine;sulfuric acid
SMILESNC(N)=NCC1COCO1.O=S(=O)(O)O
InChIInChI=1S/C5H11N3O2.H2O4S/c6-5(7)8-1-4-2-9-3-10-4;1-5(2,3)4/h4H,1-3H2,(H4,6,7,8);(H2,1,2,3,4)
InChIKeyKDNHGCREZWEIPG-UHFFFAOYSA-N
MW243.24 g/mol
LogP-2.02
Rot. Bonds2

About 2-(1,3-dioxolan-4-ylmethyl)guanidine;sulfuric acid

2-(1,3-dioxolan-4-ylmethyl)guanidine;sulfuric acid (PubChem CID 159103051) has the molecular formula C5H13N3O6S and a molecular weight of 243.24 g/mol. Its IUPAC name is 2-(1,3-dioxolan-4-ylmethyl)guanidine;sulfuric acid.

Molecular Properties

Compound Name2-(1,3-dioxolan-4-ylmethyl)guanidine;sulfuric acid
PubChem CID159103051
Molecular FormulaC5H13N3O6S
Molecular Weight243.24 g/mol
Exact Mass243.05
IUPAC Name2-(1,3-dioxolan-4-ylmethyl)guanidine;sulfuric acid
SMILESNC(N)=NCC1COCO1.O=S(=O)(O)O
InChIInChI=1S/C5H11N3O2.H2O4S/c6-5(7)8-1-4-2-9-3-10-4;1-5(2,3)4/h4H,1-3H2,(H4,6,7,8);(H2,1,2,3,4)
InChIKeyKDNHGCREZWEIPG-UHFFFAOYSA-N
XLogP-2.02
TPSA157.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 5-2.02
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-(1,3-dioxolan-4-ylmethyl)guanidine;sulfuric acid?
The IUPAC name of 2-(1,3-dioxolan-4-ylmethyl)guanidine;sulfuric acid (CID 159103051) is 2-(1,3-dioxolan-4-ylmethyl)guanidine;sulfuric acid.
What is the SMILES notation for 2-(1,3-dioxolan-4-ylmethyl)guanidine;sulfuric acid?
The canonical SMILES for 2-(1,3-dioxolan-4-ylmethyl)guanidine;sulfuric acid is NC(N)=NCC1COCO1.O=S(=O)(O)O.
What is the InChIKey of 2-(1,3-dioxolan-4-ylmethyl)guanidine;sulfuric acid?
The InChIKey is KDNHGCREZWEIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O2.H2O4S/c6-5(7)8-1-4-2-9-3-10-4;1-5(2,3)4/h4H,1-3H2,(H4,6,7,8);(H2,1,2,3,4).
What are the key properties of 2-(1,3-dioxolan-4-ylmethyl)guanidine;sulfuric acid?
2-(1,3-dioxolan-4-ylmethyl)guanidine;sulfuric acid has a molecular weight of 243.24 g/mol, XLogP of -2.02, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxolan-4-ylmethyl)guanidine;sulfuric acid is sourced from PubChem (CID 159103051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).