3-[[(2S)-6-dimethoxyphosphorylhexan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C17H36N2O5P2 — CID 155378631

IUPAC3-[[(2S)-6-dimethoxyphosphorylhexan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOP(=O)(CCCC[C@H](C)OP(OCCC#N)N(C(C)C)C(C)C)OC
InChIInChI=1S/C17H36N2O5P2/c1-15(2)19(16(3)4)25(23-13-10-12-18)24-17(5)11-8-9-14-26(20,21-6)22-7/h15-17H,8-11,13-14H2,1-7H3/t17-,25?/m0/s1
InChIKeyZNZOJQWPAQDYQW-LFUZPPSTSA-N
MW410.43 g/mol
LogP5.32
Rot. Bonds15

About 3-[[(2S)-6-dimethoxyphosphorylhexan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2S)-6-dimethoxyphosphorylhexan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 155378631) has the molecular formula C17H36N2O5P2 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-[[(2S)-6-dimethoxyphosphorylhexan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(2S)-6-dimethoxyphosphorylhexan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID155378631
Molecular FormulaC17H36N2O5P2
Molecular Weight410.43 g/mol
Exact Mass410.21
IUPAC Name3-[[(2S)-6-dimethoxyphosphorylhexan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOP(=O)(CCCC[C@H](C)OP(OCCC#N)N(C(C)C)C(C)C)OC
InChIInChI=1S/C17H36N2O5P2/c1-15(2)19(16(3)4)25(23-13-10-12-18)24-17(5)11-8-9-14-26(20,21-6)22-7/h15-17H,8-11,13-14H2,1-7H3/t17-,25?/m0/s1
InChIKeyZNZOJQWPAQDYQW-LFUZPPSTSA-N
XLogP5.32
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[(E)-4-dimethoxyphosphorylbut-3-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 155378697
3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
3-[(4-amino-2-methoxybutoxy)-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 138485326
3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
CID 76660393
3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxypropanenitrile;methylhydrazine
CID 170783738
3-[2-(dimethylamino)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88576258
3-[[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 58798161
3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile
CID 166792181
3-dimethoxyphosphorylpropoxy-N,N-di(propan-2-yl)phosphonamidous acid
CID 155355291
3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88572187
3-[[(2R)-4-dimethoxyphosphoryl-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-(2-methoxyethoxy)ethoxy]butoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 138530343
N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide
CID 164929631

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-6-dimethoxyphosphorylhexan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(2S)-6-dimethoxyphosphorylhexan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 155378631) is 3-[[(2S)-6-dimethoxyphosphorylhexan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(2S)-6-dimethoxyphosphorylhexan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(2S)-6-dimethoxyphosphorylhexan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COP(=O)(CCCC[C@H](C)OP(OCCC#N)N(C(C)C)C(C)C)OC.
What is the InChIKey of 3-[[(2S)-6-dimethoxyphosphorylhexan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is ZNZOJQWPAQDYQW-LFUZPPSTSA-N. The full InChI is InChI=1S/C17H36N2O5P2/c1-15(2)19(16(3)4)25(23-13-10-12-18)24-17(5)11-8-9-14-26(20,21-6)22-7/h15-17H,8-11,13-14H2,1-7H3/t17-,25?/m0/s1.
What are the key properties of 3-[[(2S)-6-dimethoxyphosphorylhexan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[(2S)-6-dimethoxyphosphorylhexan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 410.43 g/mol, XLogP of 5.32, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-6-dimethoxyphosphorylhexan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 155378631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).