(4,4-dimethylpiperazin-4-ium-1-yl)-dihydroxy-methyl-λ4-sulfane;ethane

C9H25N2O2S+ — CID 142131996

IUPAC(4,4-dimethylpiperazin-4-ium-1-yl)-dihydroxy-methyl-λ4-sulfane;ethane
SMILESCC.C[N+]1(C)CCN(S(C)(O)O)CC1
InChIInChI=1S/C7H18N2O2S.C2H6/c1-9(2)6-4-8(5-7-9)12(3,10)11;1-2/h4-7H2,1-3H3,(H-,10,11);1-2H3/p+1
InChIKeyAANPVVJWBUEPER-UHFFFAOYSA-O
MW225.38 g/mol
LogP1.70
Rot. Bonds1

About (4,4-dimethylpiperazin-4-ium-1-yl)-dihydroxy-methyl-λ4-sulfane;ethane

(4,4-dimethylpiperazin-4-ium-1-yl)-dihydroxy-methyl-λ4-sulfane;ethane (PubChem CID 142131996) has the molecular formula C9H25N2O2S+ and a molecular weight of 225.38 g/mol. Its IUPAC name is (4,4-dimethylpiperazin-4-ium-1-yl)-dihydroxy-methyl-λ4-sulfane;ethane.

Molecular Properties

Compound Name(4,4-dimethylpiperazin-4-ium-1-yl)-dihydroxy-methyl-λ4-sulfane;ethane
PubChem CID142131996
Molecular FormulaC9H25N2O2S+
Molecular Weight225.38 g/mol
Exact Mass225.16
IUPAC Name(4,4-dimethylpiperazin-4-ium-1-yl)-dihydroxy-methyl-λ4-sulfane;ethane
SMILESCC.C[N+]1(C)CCN(S(C)(O)O)CC1
InChIInChI=1S/C7H18N2O2S.C2H6/c1-9(2)6-4-8(5-7-9)12(3,10)11;1-2/h4-7H2,1-3H3,(H-,10,11);1-2H3/p+1
InChIKeyAANPVVJWBUEPER-UHFFFAOYSA-O
XLogP1.70
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylpiperazin-4-ium-1-yl)-dihydroxy-methyl-λ4-sulfane;ethane?
The IUPAC name of (4,4-dimethylpiperazin-4-ium-1-yl)-dihydroxy-methyl-λ4-sulfane;ethane (CID 142131996) is (4,4-dimethylpiperazin-4-ium-1-yl)-dihydroxy-methyl-λ4-sulfane;ethane.
What is the SMILES notation for (4,4-dimethylpiperazin-4-ium-1-yl)-dihydroxy-methyl-λ4-sulfane;ethane?
The canonical SMILES for (4,4-dimethylpiperazin-4-ium-1-yl)-dihydroxy-methyl-λ4-sulfane;ethane is CC.C[N+]1(C)CCN(S(C)(O)O)CC1.
What is the InChIKey of (4,4-dimethylpiperazin-4-ium-1-yl)-dihydroxy-methyl-λ4-sulfane;ethane?
The InChIKey is AANPVVJWBUEPER-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H18N2O2S.C2H6/c1-9(2)6-4-8(5-7-9)12(3,10)11;1-2/h4-7H2,1-3H3,(H-,10,11);1-2H3/p+1.
What are the key properties of (4,4-dimethylpiperazin-4-ium-1-yl)-dihydroxy-methyl-λ4-sulfane;ethane?
(4,4-dimethylpiperazin-4-ium-1-yl)-dihydroxy-methyl-λ4-sulfane;ethane has a molecular weight of 225.38 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylpiperazin-4-ium-1-yl)-dihydroxy-methyl-λ4-sulfane;ethane is sourced from PubChem (CID 142131996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).