[2-[1-methyl-1-(2-sulfanylethyl)piperidin-1-ium-2-yl]-1-phosphonoethyl]phosphonic acid

C10H24NO6P2S+ — CID 23193191

IUPAC[2-[1-methyl-1-(2-sulfanylethyl)piperidin-1-ium-2-yl]-1-phosphonoethyl]phosphonic acid
SMILESC[N+]1(CCS)CCCCC1CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H23NO6P2S/c1-11(6-7-20)5-3-2-4-9(11)8-10(18(12,13)14)19(15,16)17/h9-10H,2-8H2,1H3,(H4-,12,13,14,15,16,17,20)/p+1
InChIKeyOWFJYBGUUAHGQM-UHFFFAOYSA-O
MW348.32 g/mol
LogP0.99
Rot. Bonds6

About [2-[1-methyl-1-(2-sulfanylethyl)piperidin-1-ium-2-yl]-1-phosphonoethyl]phosphonic acid

[2-[1-methyl-1-(2-sulfanylethyl)piperidin-1-ium-2-yl]-1-phosphonoethyl]phosphonic acid (PubChem CID 23193191) has the molecular formula C10H24NO6P2S+ and a molecular weight of 348.32 g/mol. Its IUPAC name is [2-[1-methyl-1-(2-sulfanylethyl)piperidin-1-ium-2-yl]-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[1-methyl-1-(2-sulfanylethyl)piperidin-1-ium-2-yl]-1-phosphonoethyl]phosphonic acid
PubChem CID23193191
Molecular FormulaC10H24NO6P2S+
Molecular Weight348.32 g/mol
Exact Mass348.08
IUPAC Name[2-[1-methyl-1-(2-sulfanylethyl)piperidin-1-ium-2-yl]-1-phosphonoethyl]phosphonic acid
SMILESC[N+]1(CCS)CCCCC1CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H23NO6P2S/c1-11(6-7-20)5-3-2-4-9(11)8-10(18(12,13)14)19(15,16)17/h9-10H,2-8H2,1H3,(H4-,12,13,14,15,16,17,20)/p+1
InChIKeyOWFJYBGUUAHGQM-UHFFFAOYSA-O
XLogP0.99
TPSA115.06 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride
CID 67848323
[1-phosphono-2-(1,1,5-trimethylpiperidin-1-ium-2-yl)ethyl]phosphonic acid
CID 23193119
1-ethyl-1-methylpiperidin-1-ium-2-carboxylic acid
CID 58722953
1,5-bis(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)pentan-3-ol
CID 171628645
2-(1-methylpiperidin-1-ium-1-yl)ethanethiol iodide
CID 2829655
CID 123604603
CID 123604603
2-hydroxy-3-(2-methylcyclohexyl)propanoic acid
CID 69123864
[3-hydroxy-3-(1-methylpiperidin-2-yl)-1-phosphonopropyl]phosphonic acid
CID 157374692
1-cyclopentylethylphosphonic acid;2-cyclopentylpropanoic acid;propane;propan-2-ylcyclopentane
CID 157364534
1,2-dimethyl-1-propylpiperidin-1-ium bromide
CID 66624879
2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 11035471
1-butyl-1,2-dimethylpiperidin-1-ium
CID 148751446

Frequently Asked Questions

What is the IUPAC name of [2-[1-methyl-1-(2-sulfanylethyl)piperidin-1-ium-2-yl]-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-[1-methyl-1-(2-sulfanylethyl)piperidin-1-ium-2-yl]-1-phosphonoethyl]phosphonic acid (CID 23193191) is [2-[1-methyl-1-(2-sulfanylethyl)piperidin-1-ium-2-yl]-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-[1-methyl-1-(2-sulfanylethyl)piperidin-1-ium-2-yl]-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-[1-methyl-1-(2-sulfanylethyl)piperidin-1-ium-2-yl]-1-phosphonoethyl]phosphonic acid is C[N+]1(CCS)CCCCC1CC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [2-[1-methyl-1-(2-sulfanylethyl)piperidin-1-ium-2-yl]-1-phosphonoethyl]phosphonic acid?
The InChIKey is OWFJYBGUUAHGQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H23NO6P2S/c1-11(6-7-20)5-3-2-4-9(11)8-10(18(12,13)14)19(15,16)17/h9-10H,2-8H2,1H3,(H4-,12,13,14,15,16,17,20)/p+1.
What are the key properties of [2-[1-methyl-1-(2-sulfanylethyl)piperidin-1-ium-2-yl]-1-phosphonoethyl]phosphonic acid?
[2-[1-methyl-1-(2-sulfanylethyl)piperidin-1-ium-2-yl]-1-phosphonoethyl]phosphonic acid has a molecular weight of 348.32 g/mol, XLogP of 0.99, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-methyl-1-(2-sulfanylethyl)piperidin-1-ium-2-yl]-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 23193191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).