S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate

C22H41N3O3PS+ — CID 58533987

IUPACS-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate
SMILESCC(C)N(C(C)C)P(OCCOCSC(=O)c1cc[n+](C)cc1)N(C(C)C)C(C)C
InChIInChI=1S/C22H41N3O3PS/c1-17(2)24(18(3)4)29(25(19(5)6)20(7)8)28-15-14-27-16-30-22(26)21-10-12-23(9)13-11-21/h10-13,17-20H,14-16H2,1-9H3/q+1
InChIKeyZCWWMOWCWAKHIO-UHFFFAOYSA-N
MW458.63 g/mol
LogP4.84
Rot. Bonds13

About S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate

S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate (PubChem CID 58533987) has the molecular formula C22H41N3O3PS+ and a molecular weight of 458.63 g/mol. Its IUPAC name is S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate.

Molecular Properties

Compound NameS-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate
PubChem CID58533987
Molecular FormulaC22H41N3O3PS+
Molecular Weight458.63 g/mol
Exact Mass458.26
IUPAC NameS-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate
SMILESCC(C)N(C(C)C)P(OCCOCSC(=O)c1cc[n+](C)cc1)N(C(C)C)C(C)C
InChIInChI=1S/C22H41N3O3PS/c1-17(2)24(18(3)4)29(25(19(5)6)20(7)8)28-15-14-27-16-30-22(26)21-10-12-23(9)13-11-21/h10-13,17-20H,14-16H2,1-9H3/q+1
InChIKeyZCWWMOWCWAKHIO-UHFFFAOYSA-N
XLogP4.84
TPSA45.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate
CID 89082722
S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate
CID 89082742
S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate
CID 58534077
S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate
CID 91371541
S-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate
CID 91087896
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate
CID 45377371
S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate
CID 58533835
S-[2-[2-[[5-[[[3-(2,3-dimethyl-3-propanoylsulfanylbutan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2-methylpropanethioate
CID 91018708
S-(hydroxymethoxymethoxymethyl) 4-aminobenzenecarbothioate
CID 118964681
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate
CID 89082713
ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide
CID 126957218
nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate
CID 11734566

Frequently Asked Questions

What is the IUPAC name of S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate?
The IUPAC name of S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate (CID 58533987) is S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate.
What is the SMILES notation for S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate?
The canonical SMILES for S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate is CC(C)N(C(C)C)P(OCCOCSC(=O)c1cc[n+](C)cc1)N(C(C)C)C(C)C.
What is the InChIKey of S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate?
The InChIKey is ZCWWMOWCWAKHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3O3PS/c1-17(2)24(18(3)4)29(25(19(5)6)20(7)8)28-15-14-27-16-30-22(26)21-10-12-23(9)13-11-21/h10-13,17-20H,14-16H2,1-9H3/q+1.
What are the key properties of S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate?
S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate has a molecular weight of 458.63 g/mol, XLogP of 4.84, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate is sourced from PubChem (CID 58533987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).