3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-[[(2S,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphanyl]oxypropanenitrile;ethane

C49H75ClN4O7P2 — CID 91196833

IUPAC3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-[[(2S,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphanyl]oxypropanenitrile;ethane
SMILESCC.CC(C)N(C(C)C)P(Cl)OCCC#N.CC[C@H]1O[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C38H51N2O6P.C9H18ClN2OP.C2H6/c1-6-34-36(41-25-31-17-10-7-11-18-31)38(43-27-33-21-14-9-15-22-33)37(42-26-32-19-12-8-13-20-32)35(46-34)28-45-47(44-24-16-23-39)40(29(2)3)30(4)5;1-8(2)12(9(3)4)14(10)13-7-5-6-11;1-2/h7-15,17-22,29-30,34-38H,6,16,24-28H2,1-5H3;8-9H,5,7H2,1-4H3;1-2H3/t34-,35+,36?,37?,38?,47?;;/m1../s1
InChIKeyKTXXVTPHVWYRNU-UUTFETIKSA-N
MW929.56 g/mol
LogP12.74
Rot. Bonds25

About 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-[[(2S,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphanyl]oxypropanenitrile;ethane

3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-[[(2S,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphanyl]oxypropanenitrile;ethane (PubChem CID 91196833) has the molecular formula C49H75ClN4O7P2 and a molecular weight of 929.56 g/mol. Its IUPAC name is 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-[[(2S,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphanyl]oxypropanenitrile;ethane.

Molecular Properties

Compound Name3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-[[(2S,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphanyl]oxypropanenitrile;ethane
PubChem CID91196833
Molecular FormulaC49H75ClN4O7P2
Molecular Weight929.56 g/mol
Exact Mass928.48
IUPAC Name3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-[[(2S,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphanyl]oxypropanenitrile;ethane
SMILESCC.CC(C)N(C(C)C)P(Cl)OCCC#N.CC[C@H]1O[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C38H51N2O6P.C9H18ClN2OP.C2H6/c1-6-34-36(41-25-31-17-10-7-11-18-31)38(43-27-33-21-14-9-15-22-33)37(42-26-32-19-12-8-13-20-32)35(46-34)28-45-47(44-24-16-23-39)40(29(2)3)30(4)5;1-8(2)12(9(3)4)14(10)13-7-5-6-11;1-2/h7-15,17-22,29-30,34-38H,6,16,24-28H2,1-5H3;8-9H,5,7H2,1-4H3;1-2H3/t34-,35+,36?,37?,38?,47?;;/m1../s1
InChIKeyKTXXVTPHVWYRNU-UUTFETIKSA-N
XLogP12.74
TPSA118.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.56
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-[[(2S,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphanyl]oxypropanenitrile;ethane with MolForge

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Related Compounds

3-[[di(propan-2-yl)amino]-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphosphanyl]oxypropanenitrile
CID 102030990
3-[2-(10,16-dibenzyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 101245096
3-[[(2R,3R,4R,5R)-5-[(2S,3R,4R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4-tris(phenylmethoxy)pentoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10898519
3-[[di(propan-2-yl)amino]-[[(2S,5S)-5-methyl-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile
CID 118528891
9H-fluoren-9-ylmethyl 2-amino-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoate
CID 54069031
(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
CID 58242550
3-[[di(propan-2-yl)amino]-(2-triphenylsilylethoxy)phosphanyl]oxypropanenitrile
CID 10006330
[(2R,6S)-6-(2-cyanoethoxyphosphanyloxymethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] benzoate;nickel(2+);propane
CID 59949870
3-[[(2R,3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10189291
[4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 164665559
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-phenylmethoxyoxolan-2-yl]purin-6-yl]acetamide
CID 88959288
3-[[(2R,3R,4R,5R)-2-(deuteriomethyl)-4-phenylmethoxy-5-[6-(2-trimethylsilylethoxy)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88980631

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-[[(2S,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphanyl]oxypropanenitrile;ethane?
The IUPAC name of 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-[[(2S,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphanyl]oxypropanenitrile;ethane (CID 91196833) is 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-[[(2S,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphanyl]oxypropanenitrile;ethane.
What is the SMILES notation for 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-[[(2S,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphanyl]oxypropanenitrile;ethane?
The canonical SMILES for 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-[[(2S,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphanyl]oxypropanenitrile;ethane is CC.CC(C)N(C(C)C)P(Cl)OCCC#N.CC[C@H]1O[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-[[(2S,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphanyl]oxypropanenitrile;ethane?
The InChIKey is KTXXVTPHVWYRNU-UUTFETIKSA-N. The full InChI is InChI=1S/C38H51N2O6P.C9H18ClN2OP.C2H6/c1-6-34-36(41-25-31-17-10-7-11-18-31)38(43-27-33-21-14-9-15-22-33)37(42-26-32-19-12-8-13-20-32)35(46-34)28-45-47(44-24-16-23-39)40(29(2)3)30(4)5;1-8(2)12(9(3)4)14(10)13-7-5-6-11;1-2/h7-15,17-22,29-30,34-38H,6,16,24-28H2,1-5H3;8-9H,5,7H2,1-4H3;1-2H3/t34-,35+,36?,37?,38?,47?;;/m1../s1.
What are the key properties of 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-[[(2S,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphanyl]oxypropanenitrile;ethane?
3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-[[(2S,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphanyl]oxypropanenitrile;ethane has a molecular weight of 929.56 g/mol, XLogP of 12.74, 25 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-[[(2S,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphanyl]oxypropanenitrile;ethane is sourced from PubChem (CID 91196833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).