2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;sulfuric acid;hydrate

C9H24N4O5S — CID 23619144

IUPAC2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;sulfuric acid;hydrate
SMILESCC1CCN(CCN=C(N)N)CC1.O.O=S(=O)(O)O
InChIInChI=1S/C9H20N4.H2O4S.H2O/c1-8-2-5-13(6-3-8)7-4-12-9(10)11;1-5(2,3)4;/h8H,2-7H2,1H3,(H4,10,11,12);(H2,1,2,3,4);1H2
InChIKeyGQODHXSIWPOMJP-UHFFFAOYSA-N
MW300.38 g/mol
LogP-1.49
Rot. Bonds3

About 2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;sulfuric acid;hydrate

2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;sulfuric acid;hydrate (PubChem CID 23619144) has the molecular formula C9H24N4O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;sulfuric acid;hydrate.

Molecular Properties

Compound Name2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;sulfuric acid;hydrate
PubChem CID23619144
Molecular FormulaC9H24N4O5S
Molecular Weight300.38 g/mol
Exact Mass300.15
IUPAC Name2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;sulfuric acid;hydrate
SMILESCC1CCN(CCN=C(N)N)CC1.O.O=S(=O)(O)O
InChIInChI=1S/C9H20N4.H2O4S.H2O/c1-8-2-5-13(6-3-8)7-4-12-9(10)11;1-5(2,3)4;/h8H,2-7H2,1H3,(H4,10,11,12);(H2,1,2,3,4);1H2
InChIKeyGQODHXSIWPOMJP-UHFFFAOYSA-N
XLogP-1.49
TPSA173.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;sulfuric acid;hydrate?
The IUPAC name of 2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;sulfuric acid;hydrate (CID 23619144) is 2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;sulfuric acid;hydrate.
What is the SMILES notation for 2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;sulfuric acid;hydrate?
The canonical SMILES for 2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;sulfuric acid;hydrate is CC1CCN(CCN=C(N)N)CC1.O.O=S(=O)(O)O.
What is the InChIKey of 2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;sulfuric acid;hydrate?
The InChIKey is GQODHXSIWPOMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4.H2O4S.H2O/c1-8-2-5-13(6-3-8)7-4-12-9(10)11;1-5(2,3)4;/h8H,2-7H2,1H3,(H4,10,11,12);(H2,1,2,3,4);1H2.
What are the key properties of 2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;sulfuric acid;hydrate?
2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;sulfuric acid;hydrate has a molecular weight of 300.38 g/mol, XLogP of -1.49, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;sulfuric acid;hydrate is sourced from PubChem (CID 23619144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).