2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;sulfuric acid

C11H23N3O6S — CID 159945333

IUPAC2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;sulfuric acid
SMILESNC(N)=NCC1COC2(CCCCCC2)O1.O=S(=O)(O)O
InChIInChI=1S/C11H21N3O2.H2O4S/c12-10(13)14-7-9-8-15-11(16-9)5-3-1-2-4-6-11;1-5(2,3)4/h9H,1-8H2,(H4,12,13,14);(H2,1,2,3,4)
InChIKeyOBKGEUUWWCHWTB-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.07
Rot. Bonds2

About 2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;sulfuric acid

2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;sulfuric acid (PubChem CID 159945333) has the molecular formula C11H23N3O6S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;sulfuric acid.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;sulfuric acid
PubChem CID159945333
Molecular FormulaC11H23N3O6S
Molecular Weight325.39 g/mol
Exact Mass325.13
IUPAC Name2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;sulfuric acid
SMILESNC(N)=NCC1COC2(CCCCCC2)O1.O=S(=O)(O)O
InChIInChI=1S/C11H21N3O2.H2O4S/c12-10(13)14-7-9-8-15-11(16-9)5-3-1-2-4-6-11;1-5(2,3)4/h9H,1-8H2,(H4,12,13,14);(H2,1,2,3,4)
InChIKeyOBKGEUUWWCHWTB-UHFFFAOYSA-N
XLogP0.07
TPSA157.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.07
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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Related Compounds

N-((1,4-dioxaspiro(4.6)undecan-2-yl)methyl)guanidine hydroiodide
CID 71758541
Guanadrel (Sulfate)
CID 16052006
2-[(2,2-Diethyl-1,3-dioxolan-4-yl)methyl]guanidine;sulfuric acid
CID 158101899
2-(1,4-Dioxaspiro[4.4]nonan-3-ylmethyl)guanidine;sulfuric acid
CID 159931931
2-(1,4-Dioxaspiro[4.7]dodecan-3-ylmethyl)guanidine;sulfuric acid
CID 160733385
2-[(2,2-Dipropyl-1,3-dioxolan-4-yl)methyl]guanidine;sulfuric acid
CID 161548015
2-[(8-Methoxy-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid
CID 163497196
2-(1,4-Dioxaspiro[4.5]decan-3-ylmethyl)guanidine sulfate
CID 9861454
2-(1,4-Dioxaspiro[4.6]undecan-3-ylmethyl)guanidine
CID 71758542
2-[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methyl]guanidine
CID 97184453
2-[[(3R)-1,4-dioxaspiro[4.6]undecan-3-yl]methyl]guanidine
CID 97184454

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;sulfuric acid?
The IUPAC name of 2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;sulfuric acid (CID 159945333) is 2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;sulfuric acid.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;sulfuric acid?
The canonical SMILES for 2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;sulfuric acid is NC(N)=NCC1COC2(CCCCCC2)O1.O=S(=O)(O)O.
What is the InChIKey of 2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;sulfuric acid?
The InChIKey is OBKGEUUWWCHWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2.H2O4S/c12-10(13)14-7-9-8-15-11(16-9)5-3-1-2-4-6-11;1-5(2,3)4/h9H,1-8H2,(H4,12,13,14);(H2,1,2,3,4).
What are the key properties of 2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;sulfuric acid?
2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;sulfuric acid has a molecular weight of 325.39 g/mol, XLogP of 0.07, 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[4.6]undecan-3-ylmethyl)guanidine;sulfuric acid is sourced from PubChem (CID 159945333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).