N-[2-[2-cyanoethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxy-3-hydroxypropyl]hexadecanamide

C28H58N3O5P — CID 152768133

IUPACN-[2-[2-cyanoethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxy-3-hydroxypropyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCC(CO)OP(O)(O)(CCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C28H58N3O5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-28(33)30-23-27(24-32)36-37(34,35,22-19-21-29)31(25(2)3)26(4)5/h25-27,32,34-35H,6-20,22-24H2,1-5H3,(H,30,33)
InChIKeyMJJGVNHVJNJJRT-UHFFFAOYSA-N
MW547.76 g/mol
LogP6.19
Rot. Bonds24

About N-[2-[2-cyanoethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxy-3-hydroxypropyl]hexadecanamide

N-[2-[2-cyanoethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxy-3-hydroxypropyl]hexadecanamide (PubChem CID 152768133) has the molecular formula C28H58N3O5P and a molecular weight of 547.76 g/mol. Its IUPAC name is N-[2-[2-cyanoethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxy-3-hydroxypropyl]hexadecanamide.

Molecular Properties

Compound NameN-[2-[2-cyanoethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxy-3-hydroxypropyl]hexadecanamide
PubChem CID152768133
Molecular FormulaC28H58N3O5P
Molecular Weight547.76 g/mol
Exact Mass547.41
IUPAC NameN-[2-[2-cyanoethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxy-3-hydroxypropyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCC(CO)OP(O)(O)(CCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C28H58N3O5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-28(33)30-23-27(24-32)36-37(34,35,22-19-21-29)31(25(2)3)26(4)5/h25-27,32,34-35H,6-20,22-24H2,1-5H3,(H,30,33)
InChIKeyMJJGVNHVJNJJRT-UHFFFAOYSA-N
XLogP6.19
TPSA126.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.76
LogP ≤ 56.19
H-Bond Donors ≤ 54
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

N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide
CID 164929631
N-(2-heptoxy-3-hydroxypropyl)tetradecanamide
CID 10971372
N-(3-hydroxy-2-pentoxypropyl)dodecanamide
CID 10969961
N-(3-hydroxy-2-pentoxypropyl)hexanamide
CID 11832137
N-(4-cyanobutyl)octanamide
CID 63284822
N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide
CID 130353709
N-(cyanomethyl)decanamide
CID 62399737
N-(2-hydroxypropyl)nonadecanamide
CID 102118860
N-(2-aminopropyl)octadecanamide
CID 86003506
N-[3-[bis(2-cyanoethyl)amino]propyl]hexadecanamide
CID 101100760
N-(2-ethoxypropyl)dodecanamide
CID 173205784
N-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]dodecanamide
CID 101193409

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-cyanoethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxy-3-hydroxypropyl]hexadecanamide?
The IUPAC name of N-[2-[2-cyanoethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxy-3-hydroxypropyl]hexadecanamide (CID 152768133) is N-[2-[2-cyanoethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxy-3-hydroxypropyl]hexadecanamide.
What is the SMILES notation for N-[2-[2-cyanoethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxy-3-hydroxypropyl]hexadecanamide?
The canonical SMILES for N-[2-[2-cyanoethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxy-3-hydroxypropyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCC(CO)OP(O)(O)(CCC#N)N(C(C)C)C(C)C.
What is the InChIKey of N-[2-[2-cyanoethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxy-3-hydroxypropyl]hexadecanamide?
The InChIKey is MJJGVNHVJNJJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58N3O5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-28(33)30-23-27(24-32)36-37(34,35,22-19-21-29)31(25(2)3)26(4)5/h25-27,32,34-35H,6-20,22-24H2,1-5H3,(H,30,33).
What are the key properties of N-[2-[2-cyanoethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxy-3-hydroxypropyl]hexadecanamide?
N-[2-[2-cyanoethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxy-3-hydroxypropyl]hexadecanamide has a molecular weight of 547.76 g/mol, XLogP of 6.19, 24 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-cyanoethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxy-3-hydroxypropyl]hexadecanamide is sourced from PubChem (CID 152768133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).