S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate;S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 1-methylpiperidine-4-carbothioate

C42H90N6O8P2S2 — CID 143969863

IUPACS-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate;S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 1-methylpiperidine-4-carbothioate
SMILESCC(C)N(C(C)C)P(OCOCOCSC(=O)C1CCN(C)CC1)N(C(C)C)C(C)C.CC(C)N(C(C)C)P(OCOCOCSC(=O)CCN(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C22H46N3O4PS.C20H44N3O4PS/c1-17(2)24(18(3)4)30(25(19(5)6)20(7)8)29-15-27-14-28-16-31-22(26)21-10-12-23(9)13-11-21;1-16(2)22(17(3)4)28(23(18(5)6)19(7)8)27-14-25-13-26-15-29-20(24)11-12-21(9)10/h17-21H,10-16H2,1-9H3;16-19H,11-15H2,1-10H3
InChIKeyMTGLWSKXLWMUFW-UHFFFAOYSA-N
MW933.30 g/mol
LogP9.56
Rot. Bonds30

About S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate;S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 1-methylpiperidine-4-carbothioate

S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate;S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 1-methylpiperidine-4-carbothioate (PubChem CID 143969863) has the molecular formula C42H90N6O8P2S2 and a molecular weight of 933.30 g/mol. Its IUPAC name is S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate;S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 1-methylpiperidine-4-carbothioate.

Molecular Properties

Compound NameS-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate;S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 1-methylpiperidine-4-carbothioate
PubChem CID143969863
Molecular FormulaC42H90N6O8P2S2
Molecular Weight933.30 g/mol
Exact Mass932.57
IUPAC NameS-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate;S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 1-methylpiperidine-4-carbothioate
SMILESCC(C)N(C(C)C)P(OCOCOCSC(=O)C1CCN(C)CC1)N(C(C)C)C(C)C.CC(C)N(C(C)C)P(OCOCOCSC(=O)CCN(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C22H46N3O4PS.C20H44N3O4PS/c1-17(2)24(18(3)4)30(25(19(5)6)20(7)8)29-15-27-14-28-16-31-22(26)21-10-12-23(9)13-11-21;1-16(2)22(17(3)4)28(23(18(5)6)19(7)8)27-14-25-13-26-15-29-20(24)11-12-21(9)10/h17-21H,10-16H2,1-9H3;16-19H,11-15H2,1-10H3
InChIKeyMTGLWSKXLWMUFW-UHFFFAOYSA-N
XLogP9.56
TPSA108.96 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.30
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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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Frequently Asked Questions

What is the IUPAC name of S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate;S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 1-methylpiperidine-4-carbothioate?
The IUPAC name of 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) is S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate;S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 1-methylpiperidine-4-carbothioate.
What is the SMILES notation for S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate;S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 1-methylpiperidine-4-carbothioate?
The canonical SMILES for S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate;S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 1-methylpiperidine-4-carbothioate is CC(C)N(C(C)C)P(OCOCOCSC(=O)C1CCN(C)CC1)N(C(C)C)C(C)C.CC(C)N(C(C)C)P(OCOCOCSC(=O)CCN(C)C)N(C(C)C)C(C)C.
What is the InChIKey of S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate;S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 1-methylpiperidine-4-carbothioate?
The InChIKey is MTGLWSKXLWMUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N3O4PS.C20H44N3O4PS/c1-17(2)24(18(3)4)30(25(19(5)6)20(7)8)29-15-27-14-28-16-31-22(26)21-10-12-23(9)13-11-21;1-16(2)22(17(3)4)28(23(18(5)6)19(7)8)27-14-25-13-26-15-29-20(24)11-12-21(9)10/h17-21H,10-16H2,1-9H3;16-19H,11-15H2,1-10H3.
What are the key properties of S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate;S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 1-methylpiperidine-4-carbothioate?
S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate;S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 1-methylpiperidine-4-carbothioate has a molecular weight of 933.30 g/mol, XLogP of 9.56, 30 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate;S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 1-methylpiperidine-4-carbothioate is sourced from PubChem (CID 143969863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).