N-(5-amino-4-hydroxy-5-methylhexan-3-yl)octadecanamide;phosphoric acid

C25H55N2O6P — CID 173356009

IUPACN-(5-amino-4-hydroxy-5-methylhexan-3-yl)octadecanamide;phosphoric acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CC)C(O)C(C)(C)N.O=P(O)(O)O
InChIInChI=1S/C25H52N2O2.H3O4P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(28)27-22(6-2)24(29)25(3,4)26;1-5(2,3)4/h22,24,29H,5-21,26H2,1-4H3,(H,27,28);(H3,1,2,3,4)
InChIKeyWCHRAGAMQLQXFU-UHFFFAOYSA-N
MW510.70 g/mol
LogP5.31
Rot. Bonds20

About N-(5-amino-4-hydroxy-5-methylhexan-3-yl)octadecanamide;phosphoric acid

N-(5-amino-4-hydroxy-5-methylhexan-3-yl)octadecanamide;phosphoric acid (PubChem CID 173356009) has the molecular formula C25H55N2O6P and a molecular weight of 510.70 g/mol. Its IUPAC name is N-(5-amino-4-hydroxy-5-methylhexan-3-yl)octadecanamide;phosphoric acid.

Molecular Properties

Compound NameN-(5-amino-4-hydroxy-5-methylhexan-3-yl)octadecanamide;phosphoric acid
PubChem CID173356009
Molecular FormulaC25H55N2O6P
Molecular Weight510.70 g/mol
Exact Mass510.38
IUPAC NameN-(5-amino-4-hydroxy-5-methylhexan-3-yl)octadecanamide;phosphoric acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CC)C(O)C(C)(C)N.O=P(O)(O)O
InChIInChI=1S/C25H52N2O2.H3O4P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(28)27-22(6-2)24(29)25(3,4)26;1-5(2,3)4/h22,24,29H,5-21,26H2,1-4H3,(H,27,28);(H3,1,2,3,4)
InChIKeyWCHRAGAMQLQXFU-UHFFFAOYSA-N
XLogP5.31
TPSA153.11 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500510.70
LogP ≤ 55.31
H-Bond Donors ≤ 56
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

N-(5-amino-4,5-dimethylhexan-3-yl)docosanamide
CID 175181589
N-(2-amino-2-hydroxypentan-3-yl)hexadecanamide
CID 175534176
N-(4-amino-5,6-dihydroxyhexan-3-yl)hexadecanamide
CID 175534161
N-(4-amino-4-hydroxyhexan-3-yl)hexadecanamide
CID 175534157
N-[1-(dimethylamino)propyl]tetradecanamide;phosphoric acid
CID 23169646
N-pentan-3-yldocosanamide
CID 123339332
N-[(3R)-5-amino-1,1,1-trifluoro-2-hydroxy-5-oxopentan-3-yl]octanamide
CID 162387244
2-aminoethyl [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] hydrogen phosphate
CID 86289619
N-[1-(octanoylamino)propyl]octanamide
CID 175099053
N-(4-hydroxyhenicos-14-en-3-yl)tetradecanamide
CID 76712413
[(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate
CID 134737725
[3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate
CID 139035392

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-4-hydroxy-5-methylhexan-3-yl)octadecanamide;phosphoric acid?
The IUPAC name of N-(5-amino-4-hydroxy-5-methylhexan-3-yl)octadecanamide;phosphoric acid (CID 173356009) is N-(5-amino-4-hydroxy-5-methylhexan-3-yl)octadecanamide;phosphoric acid.
What is the SMILES notation for N-(5-amino-4-hydroxy-5-methylhexan-3-yl)octadecanamide;phosphoric acid?
The canonical SMILES for N-(5-amino-4-hydroxy-5-methylhexan-3-yl)octadecanamide;phosphoric acid is CCCCCCCCCCCCCCCCCC(=O)NC(CC)C(O)C(C)(C)N.O=P(O)(O)O.
What is the InChIKey of N-(5-amino-4-hydroxy-5-methylhexan-3-yl)octadecanamide;phosphoric acid?
The InChIKey is WCHRAGAMQLQXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N2O2.H3O4P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(28)27-22(6-2)24(29)25(3,4)26;1-5(2,3)4/h22,24,29H,5-21,26H2,1-4H3,(H,27,28);(H3,1,2,3,4).
What are the key properties of N-(5-amino-4-hydroxy-5-methylhexan-3-yl)octadecanamide;phosphoric acid?
N-(5-amino-4-hydroxy-5-methylhexan-3-yl)octadecanamide;phosphoric acid has a molecular weight of 510.70 g/mol, XLogP of 5.31, 20 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-4-hydroxy-5-methylhexan-3-yl)octadecanamide;phosphoric acid is sourced from PubChem (CID 173356009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).