2-(1,4-dioxaspiro[4.7]dodecan-3-ylmethyl)guanidine;sulfuric acid

C12H25N3O6S — CID 160733385

IUPAC2-(1,4-dioxaspiro[4.7]dodecan-3-ylmethyl)guanidine;sulfuric acid
SMILESNC(N)=NCC1COC2(CCCCCCC2)O1.O=S(=O)(O)O
InChIInChI=1S/C12H23N3O2.H2O4S/c13-11(14)15-8-10-9-16-12(17-10)6-4-2-1-3-5-7-12;1-5(2,3)4/h10H,1-9H2,(H4,13,14,15);(H2,1,2,3,4)
InChIKeyRUQDTIAKMAVMRO-UHFFFAOYSA-N
MW339.41 g/mol
LogP0.46
Rot. Bonds2

About 2-(1,4-dioxaspiro[4.7]dodecan-3-ylmethyl)guanidine;sulfuric acid

2-(1,4-dioxaspiro[4.7]dodecan-3-ylmethyl)guanidine;sulfuric acid (PubChem CID 160733385) has the molecular formula C12H25N3O6S and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.7]dodecan-3-ylmethyl)guanidine;sulfuric acid.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.7]dodecan-3-ylmethyl)guanidine;sulfuric acid
PubChem CID160733385
Molecular FormulaC12H25N3O6S
Molecular Weight339.41 g/mol
Exact Mass339.15
IUPAC Name2-(1,4-dioxaspiro[4.7]dodecan-3-ylmethyl)guanidine;sulfuric acid
SMILESNC(N)=NCC1COC2(CCCCCCC2)O1.O=S(=O)(O)O
InChIInChI=1S/C12H23N3O2.H2O4S/c13-11(14)15-8-10-9-16-12(17-10)6-4-2-1-3-5-7-12;1-5(2,3)4/h10H,1-9H2,(H4,13,14,15);(H2,1,2,3,4)
InChIKeyRUQDTIAKMAVMRO-UHFFFAOYSA-N
XLogP0.46
TPSA157.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 50.46
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-(1,4-dioxaspiro[4.7]dodecan-3-ylmethyl)guanidine;sulfuric acid?
The IUPAC name of 2-(1,4-dioxaspiro[4.7]dodecan-3-ylmethyl)guanidine;sulfuric acid (CID 160733385) is 2-(1,4-dioxaspiro[4.7]dodecan-3-ylmethyl)guanidine;sulfuric acid.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.7]dodecan-3-ylmethyl)guanidine;sulfuric acid?
The canonical SMILES for 2-(1,4-dioxaspiro[4.7]dodecan-3-ylmethyl)guanidine;sulfuric acid is NC(N)=NCC1COC2(CCCCCCC2)O1.O=S(=O)(O)O.
What is the InChIKey of 2-(1,4-dioxaspiro[4.7]dodecan-3-ylmethyl)guanidine;sulfuric acid?
The InChIKey is RUQDTIAKMAVMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2.H2O4S/c13-11(14)15-8-10-9-16-12(17-10)6-4-2-1-3-5-7-12;1-5(2,3)4/h10H,1-9H2,(H4,13,14,15);(H2,1,2,3,4).
What are the key properties of 2-(1,4-dioxaspiro[4.7]dodecan-3-ylmethyl)guanidine;sulfuric acid?
2-(1,4-dioxaspiro[4.7]dodecan-3-ylmethyl)guanidine;sulfuric acid has a molecular weight of 339.41 g/mol, XLogP of 0.46, 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[4.7]dodecan-3-ylmethyl)guanidine;sulfuric acid is sourced from PubChem (CID 160733385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).