2-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)guanidine;sulfuric acid

C9H19N3O6S — CID 159931931

IUPAC2-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)guanidine;sulfuric acid
SMILESNC(N)=NCC1COC2(CCCC2)O1.O=S(=O)(O)O
InChIInChI=1S/C9H17N3O2.H2O4S/c10-8(11)12-5-7-6-13-9(14-7)3-1-2-4-9;1-5(2,3)4/h7H,1-6H2,(H4,10,11,12);(H2,1,2,3,4)
InChIKeyNZTFFBIRWRORLO-UHFFFAOYSA-N
MW297.33 g/mol
LogP-0.71
Rot. Bonds2

About 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)guanidine;sulfuric acid

2-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)guanidine;sulfuric acid (PubChem CID 159931931) has the molecular formula C9H19N3O6S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)guanidine;sulfuric acid.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)guanidine;sulfuric acid
PubChem CID159931931
Molecular FormulaC9H19N3O6S
Molecular Weight297.33 g/mol
Exact Mass297.10
IUPAC Name2-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)guanidine;sulfuric acid
SMILESNC(N)=NCC1COC2(CCCC2)O1.O=S(=O)(O)O
InChIInChI=1S/C9H17N3O2.H2O4S/c10-8(11)12-5-7-6-13-9(14-7)3-1-2-4-9;1-5(2,3)4/h7H,1-6H2,(H4,10,11,12);(H2,1,2,3,4)
InChIKeyNZTFFBIRWRORLO-UHFFFAOYSA-N
XLogP-0.71
TPSA157.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 5-0.71
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-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)guanidine;sulfuric acid?
The IUPAC name of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)guanidine;sulfuric acid (CID 159931931) is 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)guanidine;sulfuric acid.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)guanidine;sulfuric acid?
The canonical SMILES for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)guanidine;sulfuric acid is NC(N)=NCC1COC2(CCCC2)O1.O=S(=O)(O)O.
What is the InChIKey of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)guanidine;sulfuric acid?
The InChIKey is NZTFFBIRWRORLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2.H2O4S/c10-8(11)12-5-7-6-13-9(14-7)3-1-2-4-9;1-5(2,3)4/h7H,1-6H2,(H4,10,11,12);(H2,1,2,3,4).
What are the key properties of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)guanidine;sulfuric acid?
2-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)guanidine;sulfuric acid has a molecular weight of 297.33 g/mol, XLogP of -0.71, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)guanidine;sulfuric acid is sourced from PubChem (CID 159931931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).