S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate

C23H50N3O3PS — CID 58534077

IUPACS-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate
SMILESCCN(CC)CCC(=O)SCOCCCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C23H50N3O3PS/c1-11-24(12-2)15-14-23(27)31-18-28-16-13-17-29-30(25(19(3)4)20(5)6)26(21(7)8)22(9)10/h19-22H,11-18H2,1-10H3
InChIKeyOMCXNPRZKBJSDE-UHFFFAOYSA-N
MW479.71 g/mol
LogP5.82
Rot. Bonds18

About S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate

S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate (PubChem CID 58534077) has the molecular formula C23H50N3O3PS and a molecular weight of 479.71 g/mol. Its IUPAC name is S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate.

Molecular Properties

Compound NameS-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate
PubChem CID58534077
Molecular FormulaC23H50N3O3PS
Molecular Weight479.71 g/mol
Exact Mass479.33
IUPAC NameS-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate
SMILESCCN(CC)CCC(=O)SCOCCCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C23H50N3O3PS/c1-11-24(12-2)15-14-23(27)31-18-28-16-13-17-29-30(25(19(3)4)20(5)6)26(21(7)8)22(9)10/h19-22H,11-18H2,1-10H3
InChIKeyOMCXNPRZKBJSDE-UHFFFAOYSA-N
XLogP5.82
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate
CID 45377370
S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate
CID 89082735
S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate
CID 91371541
S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate
CID 58533835
S-[3-[[1-[[3-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propylsulfanyl]-3-oxopropyl]amino]propan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxypropoxymethyl] 3-aminopropanethioate
CID 130313971
[2-[3-[[di(propan-2-yl)amino]-[5-[[[5-[[[di(propan-2-yl)amino]-[[2-(triethylazaniumyl)acetyl]sulfanylmethoxymethoxymethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]-[3-[2-(triethylazaniumyl)acetyl]sulfanylpropoxymethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxypropoxymethylsulfanyl]-2-oxoethyl]-triethylazanium
CID 91201822
S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate;S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 1-methylpiperidine-4-carbothioate
CID 143969863
S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate
CID 89082722
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate
CID 45377371
S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] 3-aminopropanethioate
CID 89082737
S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate
CID 89082742
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

Frequently Asked Questions

What is the IUPAC name of S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate?
The IUPAC name of S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate (CID 58534077) is S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate.
What is the SMILES notation for S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate?
The canonical SMILES for S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate is CCN(CC)CCC(=O)SCOCCCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C.
What is the InChIKey of S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate?
The InChIKey is OMCXNPRZKBJSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H50N3O3PS/c1-11-24(12-2)15-14-23(27)31-18-28-16-13-17-29-30(25(19(3)4)20(5)6)26(21(7)8)22(9)10/h19-22H,11-18H2,1-10H3.
What are the key properties of S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate?
S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate has a molecular weight of 479.71 g/mol, XLogP of 5.82, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate is sourced from PubChem (CID 58534077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).