3-[4-[3-(3-deuteriooxypropoxy)-2,2-bis(3-deuteriooxypropoxymethyl)propoxy]butoxyphosphanyloxy]propanenitrile;nickel(2+);propane

C27H56NNiO9P — CID 177125193

IUPAC3-[4-[3-(3-deuteriooxypropoxy)-2,2-bis(3-deuteriooxypropoxymethyl)propoxy]butoxyphosphanyloxy]propanenitrile;nickel(2+);propane
SMILES[2H]OCCCOCC(COCCCCOPOCCC#N)(COCCCO[2H])COCCCO[2H].[CH2-]CC.[CH2-]CC.[Ni+2]
InChIInChI=1S/C21H42NO9P.2C3H7.Ni/c22-7-3-16-31-32-30-15-2-1-11-26-17-21(18-27-12-4-8-23,19-28-13-5-9-24)20-29-14-6-10-25;2*1-3-2;/h23-25,32H,1-6,8-20H2;2*1,3H2,2H3;/q;2*-1;+2/i23D,24D,25D;;;
InChIKeyLVWRHCQFUPVZJZ-LYAYJRNJSA-N
MW631.43 g/mol
LogP3.88
Rot. Bonds29

About 3-[4-[3-(3-deuteriooxypropoxy)-2,2-bis(3-deuteriooxypropoxymethyl)propoxy]butoxyphosphanyloxy]propanenitrile;nickel(2+);propane

3-[4-[3-(3-deuteriooxypropoxy)-2,2-bis(3-deuteriooxypropoxymethyl)propoxy]butoxyphosphanyloxy]propanenitrile;nickel(2+);propane (PubChem CID 177125193) has the molecular formula C27H56NNiO9P and a molecular weight of 631.43 g/mol. Its IUPAC name is 3-[4-[3-(3-deuteriooxypropoxy)-2,2-bis(3-deuteriooxypropoxymethyl)propoxy]butoxyphosphanyloxy]propanenitrile;nickel(2+);propane.

Molecular Properties

Compound Name3-[4-[3-(3-deuteriooxypropoxy)-2,2-bis(3-deuteriooxypropoxymethyl)propoxy]butoxyphosphanyloxy]propanenitrile;nickel(2+);propane
PubChem CID177125193
Molecular FormulaC27H56NNiO9P
Molecular Weight631.43 g/mol
Exact Mass630.32
IUPAC Name3-[4-[3-(3-deuteriooxypropoxy)-2,2-bis(3-deuteriooxypropoxymethyl)propoxy]butoxyphosphanyloxy]propanenitrile;nickel(2+);propane
SMILES[2H]OCCCOCC(COCCCCOPOCCC#N)(COCCCO[2H])COCCCO[2H].[CH2-]CC.[CH2-]CC.[Ni+2]
InChIInChI=1S/C21H42NO9P.2C3H7.Ni/c22-7-3-16-31-32-30-15-2-1-11-26-17-21(18-27-12-4-8-23,19-28-13-5-9-24)20-29-14-6-10-25;2*1-3-2;/h23-25,32H,1-6,8-20H2;2*1,3H2,2H3;/q;2*-1;+2/i23D,24D,25D;;;
InChIKeyLVWRHCQFUPVZJZ-LYAYJRNJSA-N
XLogP3.88
TPSA139.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.43
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-(4-propoxybutoxy)propanenitrile
CID 146175563
3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol
CID 142743710
3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile
CID 58461553
3-[[3-butoxy-2,2-bis(butoxymethyl)propoxy]-methylphosphanyl]oxypropanenitrile
CID 158870030
4-pentoxybutanenitrile
CID 43275140
2-[2,2-bis(dodecoxymethyl)-3-(2-hydroxyethoxy)propoxy]ethanol
CID 131740227
6-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]hexan-1-ol
CID 139572770
3-[2,2-bis[(3-amino-3-iminopropoxy)methyl]-3-(2-cyanoethoxy)propoxy]propanimidamide;ethane
CID 143800393
6-(2-cyanoethoxy)hexanenitrile
CID 142730413
6-(2-aminoethoxymethyl)-6-(2-cyanoethoxymethyl)-7-propoxyheptanenitrile
CID 88914376
3-[(E)-tridec-6-enoxy]propanenitrile
CID 101282677
3-[(E)-pentadec-11-enoxy]propanenitrile
CID 101282707

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3-deuteriooxypropoxy)-2,2-bis(3-deuteriooxypropoxymethyl)propoxy]butoxyphosphanyloxy]propanenitrile;nickel(2+);propane?
The IUPAC name of 3-[4-[3-(3-deuteriooxypropoxy)-2,2-bis(3-deuteriooxypropoxymethyl)propoxy]butoxyphosphanyloxy]propanenitrile;nickel(2+);propane (CID 177125193) is 3-[4-[3-(3-deuteriooxypropoxy)-2,2-bis(3-deuteriooxypropoxymethyl)propoxy]butoxyphosphanyloxy]propanenitrile;nickel(2+);propane.
What is the SMILES notation for 3-[4-[3-(3-deuteriooxypropoxy)-2,2-bis(3-deuteriooxypropoxymethyl)propoxy]butoxyphosphanyloxy]propanenitrile;nickel(2+);propane?
The canonical SMILES for 3-[4-[3-(3-deuteriooxypropoxy)-2,2-bis(3-deuteriooxypropoxymethyl)propoxy]butoxyphosphanyloxy]propanenitrile;nickel(2+);propane is [2H]OCCCOCC(COCCCCOPOCCC#N)(COCCCO[2H])COCCCO[2H].[CH2-]CC.[CH2-]CC.[Ni+2].
What is the InChIKey of 3-[4-[3-(3-deuteriooxypropoxy)-2,2-bis(3-deuteriooxypropoxymethyl)propoxy]butoxyphosphanyloxy]propanenitrile;nickel(2+);propane?
The InChIKey is LVWRHCQFUPVZJZ-LYAYJRNJSA-N. The full InChI is InChI=1S/C21H42NO9P.2C3H7.Ni/c22-7-3-16-31-32-30-15-2-1-11-26-17-21(18-27-12-4-8-23,19-28-13-5-9-24)20-29-14-6-10-25;2*1-3-2;/h23-25,32H,1-6,8-20H2;2*1,3H2,2H3;/q;2*-1;+2/i23D,24D,25D;;;.
What are the key properties of 3-[4-[3-(3-deuteriooxypropoxy)-2,2-bis(3-deuteriooxypropoxymethyl)propoxy]butoxyphosphanyloxy]propanenitrile;nickel(2+);propane?
3-[4-[3-(3-deuteriooxypropoxy)-2,2-bis(3-deuteriooxypropoxymethyl)propoxy]butoxyphosphanyloxy]propanenitrile;nickel(2+);propane has a molecular weight of 631.43 g/mol, XLogP of 3.88, 29 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3-deuteriooxypropoxy)-2,2-bis(3-deuteriooxypropoxymethyl)propoxy]butoxyphosphanyloxy]propanenitrile;nickel(2+);propane is sourced from PubChem (CID 177125193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).