2,3,4,5-tetrahydroxy-2-pentadecylhexanediamide

C21H42N2O6 — CID 142553524

IUPAC2,3,4,5-tetrahydroxy-2-pentadecylhexanediamide
SMILESCCCCCCCCCCCCCCCC(O)(C(N)=O)C(O)C(O)C(O)C(N)=O
InChIInChI=1S/C21H42N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(29,20(23)28)18(26)16(24)17(25)19(22)27/h16-18,24-26,29H,2-15H2,1H3,(H2,22,27)(H2,23,28)
InChIKeyVRTYXNMOXBPLKM-UHFFFAOYSA-N
MW418.58 g/mol
LogP1.25
Rot. Bonds19

About 2,3,4,5-tetrahydroxy-2-pentadecylhexanediamide

2,3,4,5-tetrahydroxy-2-pentadecylhexanediamide (PubChem CID 142553524) has the molecular formula C21H42N2O6 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2,3,4,5-tetrahydroxy-2-pentadecylhexanediamide.

Molecular Properties

Compound Name2,3,4,5-tetrahydroxy-2-pentadecylhexanediamide
PubChem CID142553524
Molecular FormulaC21H42N2O6
Molecular Weight418.58 g/mol
Exact Mass418.30
IUPAC Name2,3,4,5-tetrahydroxy-2-pentadecylhexanediamide
SMILESCCCCCCCCCCCCCCCC(O)(C(N)=O)C(O)C(O)C(O)C(N)=O
InChIInChI=1S/C21H42N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(29,20(23)28)18(26)16(24)17(25)19(22)27/h16-18,24-26,29H,2-15H2,1H3,(H2,22,27)(H2,23,28)
InChIKeyVRTYXNMOXBPLKM-UHFFFAOYSA-N
XLogP1.25
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 51.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(dodecanoic acid);(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosanamide
CID 158980177
2,3,4,5-tetrahydroxy-2-[(E)-pentadec-1-enyl]hexanediamide
CID 142553495
2,3-dihydroxy-N',N'-dioctylbutanediamide
CID 54049006
(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid
CID 123720065
2-hexadecyl-2,3-dihydroxybutanedioic acid
CID 139894675
(10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one
CID 87516327
2,2-dimethylhexadecanamide
CID 23297438
2,2-dimethyldecanamide
CID 22596903
2-icosyl-2-pentyldocosanamide
CID 175538156
2-(9-hexylheptadecan-9-yl)propanediamide
CID 146620291
(2R)-2-hydroxy-N-methyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]undecanamide
CID 172726699
2-hydroxy-2-(hydroxymethyl)decanamide
CID 87546710

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydroxy-2-pentadecylhexanediamide?
The IUPAC name of 2,3,4,5-tetrahydroxy-2-pentadecylhexanediamide (CID 142553524) is 2,3,4,5-tetrahydroxy-2-pentadecylhexanediamide.
What is the SMILES notation for 2,3,4,5-tetrahydroxy-2-pentadecylhexanediamide?
The canonical SMILES for 2,3,4,5-tetrahydroxy-2-pentadecylhexanediamide is CCCCCCCCCCCCCCCC(O)(C(N)=O)C(O)C(O)C(O)C(N)=O.
What is the InChIKey of 2,3,4,5-tetrahydroxy-2-pentadecylhexanediamide?
The InChIKey is VRTYXNMOXBPLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(29,20(23)28)18(26)16(24)17(25)19(22)27/h16-18,24-26,29H,2-15H2,1H3,(H2,22,27)(H2,23,28).
What are the key properties of 2,3,4,5-tetrahydroxy-2-pentadecylhexanediamide?
2,3,4,5-tetrahydroxy-2-pentadecylhexanediamide has a molecular weight of 418.58 g/mol, XLogP of 1.25, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydroxy-2-pentadecylhexanediamide is sourced from PubChem (CID 142553524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).