3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C65H131N2O2P — CID 102131459

IUPAC3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)COP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C65H131N2O2P/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-57-65(62-69-70(68-61-56-60-66)67(63(4)5)64(6)7,58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)59-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3/h63-64H,8-59,61-62H2,1-7H3
InChIKeyLGEKEFBQOUGAKU-UHFFFAOYSA-N
MW1003.75 g/mol
LogP24.22
Rot. Bonds60

About 3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 102131459) has the molecular formula C65H131N2O2P and a molecular weight of 1003.75 g/mol. Its IUPAC name is 3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID102131459
Molecular FormulaC65H131N2O2P
Molecular Weight1003.75 g/mol
Exact Mass1002.99
IUPAC Name3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)COP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C65H131N2O2P/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-57-65(62-69-70(68-61-56-60-66)67(63(4)5)64(6)7,58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)59-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3/h63-64H,8-59,61-62H2,1-7H3
InChIKeyLGEKEFBQOUGAKU-UHFFFAOYSA-N
XLogP24.22
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds60
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.75
LogP ≤ 524.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
CID 76660393
3-[2-(dimethylamino)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88576258
N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide
CID 164929631
3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile
CID 166792181
3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88572187
3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane
CID 170645688
3-[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-[[3-(4,4-diethoxybutylamino)-3-oxopropoxy]methyl]-3-propoxypropoxy]-N-(4,4-diethoxybutyl)propanamide
CID 142086082
3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxypropanenitrile;methylhydrazine
CID 170783738
N-[hexoxy(methoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 59518293
3-[[di(propan-2-yl)amino]-[2-(4-iodophenyl)-2,2-bis(4-methoxyphenyl)ethoxy]phosphanyl]oxypropanenitrile
CID 177062786
2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide
CID 132523788

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 102131459) is 3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)COP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of 3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is LGEKEFBQOUGAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H131N2O2P/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-57-65(62-69-70(68-61-56-60-66)67(63(4)5)64(6)7,58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)59-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3/h63-64H,8-59,61-62H2,1-7H3.
What are the key properties of 3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 1003.75 g/mol, XLogP of 24.22, 60 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 102131459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).