2-[(6-chloro-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid

C10H20ClN3O6S — CID 158455035

IUPAC2-[(6-chloro-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid
SMILESNC(N)=NCC1COC2(CCCCC2Cl)O1.O=S(=O)(O)O
InChIInChI=1S/C10H18ClN3O2.H2O4S/c11-8-3-1-2-4-10(8)15-6-7(16-10)5-14-9(12)13;1-5(2,3)4/h7-8H,1-6H2,(H4,12,13,14);(H2,1,2,3,4)
InChIKeyHELULIDCHQNWPE-UHFFFAOYSA-N
MW345.81 g/mol
LogP-0.10
Rot. Bonds2

About 2-[(6-chloro-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid

2-[(6-chloro-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid (PubChem CID 158455035) has the molecular formula C10H20ClN3O6S and a molecular weight of 345.81 g/mol. Its IUPAC name is 2-[(6-chloro-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid.

Molecular Properties

Compound Name2-[(6-chloro-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid
PubChem CID158455035
Molecular FormulaC10H20ClN3O6S
Molecular Weight345.81 g/mol
Exact Mass345.08
IUPAC Name2-[(6-chloro-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid
SMILESNC(N)=NCC1COC2(CCCCC2Cl)O1.O=S(=O)(O)O
InChIInChI=1S/C10H18ClN3O2.H2O4S/c11-8-3-1-2-4-10(8)15-6-7(16-10)5-14-9(12)13;1-5(2,3)4/h7-8H,1-6H2,(H4,12,13,14);(H2,1,2,3,4)
InChIKeyHELULIDCHQNWPE-UHFFFAOYSA-N
XLogP-0.10
TPSA157.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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

2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;sulfuric acid
CID 159945333
2-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine
CID 45356255
2-[[(2R)-azocan-2-yl]methyl]guanidine;sulfuric acid
CID 53298638
N'-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperidine-1-carboximidamide
CID 75497381
2-(1,3-dioxolan-4-ylmethyl)guanidine
CID 159103052
2-[3-(oxolan-2-yl)propyl]guanidine;sulfuric acid
CID 21128698
1-cyclopropyl-1-methyl-2-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine
CID 110031906
2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanamine
CID 117169128
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfonic acid
CID 71616121
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid
CID 87931343
N'-(oxolan-2-ylmethyl)-2-sulfanylethanimidamide;sulfurothioic O-acid
CID 21129019
2-(2-cyclohexyl-2-methyl-1,3-dioxolan-4-yl)acetic acid
CID 117170091

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid?
The IUPAC name of 2-[(6-chloro-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid (CID 158455035) is 2-[(6-chloro-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid.
What is the SMILES notation for 2-[(6-chloro-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid?
The canonical SMILES for 2-[(6-chloro-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid is NC(N)=NCC1COC2(CCCCC2Cl)O1.O=S(=O)(O)O.
What is the InChIKey of 2-[(6-chloro-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid?
The InChIKey is HELULIDCHQNWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O2.H2O4S/c11-8-3-1-2-4-10(8)15-6-7(16-10)5-14-9(12)13;1-5(2,3)4/h7-8H,1-6H2,(H4,12,13,14);(H2,1,2,3,4).
What are the key properties of 2-[(6-chloro-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid?
2-[(6-chloro-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid has a molecular weight of 345.81 g/mol, XLogP of -0.10, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid is sourced from PubChem (CID 158455035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).