N,N-diethylethanamine;S-(2-phosphorosooxyethyl) 2,2-dimethyl-3-trityloxypropanethioate

C32H42NO4PS — CID 87169901

IUPACN,N-diethylethanamine;S-(2-phosphorosooxyethyl) 2,2-dimethyl-3-trityloxypropanethioate
SMILESCC(C)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)SCCOP=O.CCN(CC)CC
InChIInChI=1S/C26H27O4PS.C6H15N/c1-25(2,24(27)32-19-18-30-31-28)20-29-26(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;1-4-7(5-2)6-3/h3-17H,18-20H2,1-2H3;4-6H2,1-3H3
InChIKeyOKVMARSBQJWEGJ-UHFFFAOYSA-N
MW567.73 g/mol
LogP7.85
Rot. Bonds14

About N,N-diethylethanamine;S-(2-phosphorosooxyethyl) 2,2-dimethyl-3-trityloxypropanethioate

N,N-diethylethanamine;S-(2-phosphorosooxyethyl) 2,2-dimethyl-3-trityloxypropanethioate (PubChem CID 87169901) has the molecular formula C32H42NO4PS and a molecular weight of 567.73 g/mol. Its IUPAC name is N,N-diethylethanamine;S-(2-phosphorosooxyethyl) 2,2-dimethyl-3-trityloxypropanethioate.

Molecular Properties

Compound NameN,N-diethylethanamine;S-(2-phosphorosooxyethyl) 2,2-dimethyl-3-trityloxypropanethioate
PubChem CID87169901
Molecular FormulaC32H42NO4PS
Molecular Weight567.73 g/mol
Exact Mass567.26
IUPAC NameN,N-diethylethanamine;S-(2-phosphorosooxyethyl) 2,2-dimethyl-3-trityloxypropanethioate
SMILESCC(C)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)SCCOP=O.CCN(CC)CC
InChIInChI=1S/C26H27O4PS.C6H15N/c1-25(2,24(27)32-19-18-30-31-28)20-29-26(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;1-4-7(5-2)6-3/h3-17H,18-20H2,1-2H3;4-6H2,1-3H3
InChIKeyOKVMARSBQJWEGJ-UHFFFAOYSA-N
XLogP7.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2,2-dimethyl-3-trityloxypropanoate
CID 135147480
(2-methyl-1-phosphorosooxypropan-2-yl)benzene
CID 175140149
methyl (2R)-2-(methoxymethyl)-2-methyl-3-trityloxypropanoate
CID 124849278
methyl (2S)-2-(hydroxymethyl)-2-methyl-3-trityloxypropanoate
CID 124849930
cyclohexane;(2S)-1-[2-(diethylamino)ethoxy]-2-phenylpropan-2-ol
CID 143910685
S-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-(benzylamino)-methyl-λ4-polanyl]ethyl] 3-[bis(4-methoxyphenyl)-phenylmethoxy]-2,2-dimethylpropanethioate
CID 143717411
1-(2,2,2-triphenylethoxy)ethane-1,1-diol
CID 54503444
heptakis([diphenyl(propoxy)methyl]benzene);2-trityloxyethanol
CID 159570808
1-hexadecoxy-3-trityloxypropan-2-one
CID 21299162
[chloro(diphenyl)methyl]benzene;N,N-diethylethanamine;[di(propan-2-yl)amino]-methyl-[2-(2-trityloxyethyldisulfanyl)ethoxy]phosphanium;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-trityloxyethyldisulfanyl)ethanol
CID 123612083
(2-methyl-2-phenylpropyl) hydrogen carbonate
CID 150979314
N,N-diethylethanamine;ethyl acetate;toluene
CID 18540426

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;S-(2-phosphorosooxyethyl) 2,2-dimethyl-3-trityloxypropanethioate?
The IUPAC name of N,N-diethylethanamine;S-(2-phosphorosooxyethyl) 2,2-dimethyl-3-trityloxypropanethioate (CID 87169901) is N,N-diethylethanamine;S-(2-phosphorosooxyethyl) 2,2-dimethyl-3-trityloxypropanethioate.
What is the SMILES notation for N,N-diethylethanamine;S-(2-phosphorosooxyethyl) 2,2-dimethyl-3-trityloxypropanethioate?
The canonical SMILES for N,N-diethylethanamine;S-(2-phosphorosooxyethyl) 2,2-dimethyl-3-trityloxypropanethioate is CC(C)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)SCCOP=O.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;S-(2-phosphorosooxyethyl) 2,2-dimethyl-3-trityloxypropanethioate?
The InChIKey is OKVMARSBQJWEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27O4PS.C6H15N/c1-25(2,24(27)32-19-18-30-31-28)20-29-26(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;1-4-7(5-2)6-3/h3-17H,18-20H2,1-2H3;4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;S-(2-phosphorosooxyethyl) 2,2-dimethyl-3-trityloxypropanethioate?
N,N-diethylethanamine;S-(2-phosphorosooxyethyl) 2,2-dimethyl-3-trityloxypropanethioate has a molecular weight of 567.73 g/mol, XLogP of 7.85, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;S-(2-phosphorosooxyethyl) 2,2-dimethyl-3-trityloxypropanethioate is sourced from PubChem (CID 87169901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).