N-[3-(3,3-dihydroxypropylamino)propyl]hexadecanamide;N-[3-(2-hydroxyethylamino)propyl]hexadecanamide

C43H90N4O5 — CID 155339381

IUPACN-[3-(3,3-dihydroxypropylamino)propyl]hexadecanamide;N-[3-(2-hydroxyethylamino)propyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCCNCCC(O)O.CCCCCCCCCCCCCCCC(=O)NCCCNCCO
InChIInChI=1S/C22H46N2O3.C21H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(25)24-19-15-18-23-20-17-22(26)27;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(25)23-18-15-17-22-19-20-24/h22-23,26-27H,2-20H2,1H3,(H,24,25);22,24H,2-20H2,1H3,(H,23,25)
InChIKeyHEUKKMPOUGOZFV-UHFFFAOYSA-N
MW743.22 g/mol
LogP8.82
Rot. Bonds41

About N-[3-(3,3-dihydroxypropylamino)propyl]hexadecanamide;N-[3-(2-hydroxyethylamino)propyl]hexadecanamide

N-[3-(3,3-dihydroxypropylamino)propyl]hexadecanamide;N-[3-(2-hydroxyethylamino)propyl]hexadecanamide (PubChem CID 155339381) has the molecular formula C43H90N4O5 and a molecular weight of 743.22 g/mol. Its IUPAC name is N-[3-(3,3-dihydroxypropylamino)propyl]hexadecanamide;N-[3-(2-hydroxyethylamino)propyl]hexadecanamide.

Molecular Properties

Compound NameN-[3-(3,3-dihydroxypropylamino)propyl]hexadecanamide;N-[3-(2-hydroxyethylamino)propyl]hexadecanamide
PubChem CID155339381
Molecular FormulaC43H90N4O5
Molecular Weight743.22 g/mol
Exact Mass742.69
IUPAC NameN-[3-(3,3-dihydroxypropylamino)propyl]hexadecanamide;N-[3-(2-hydroxyethylamino)propyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCCNCCC(O)O.CCCCCCCCCCCCCCCC(=O)NCCCNCCO
InChIInChI=1S/C22H46N2O3.C21H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(25)24-19-15-18-23-20-17-22(26)27;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(25)23-18-15-17-22-19-20-24/h22-23,26-27H,2-20H2,1H3,(H,24,25);22,24H,2-20H2,1H3,(H,23,25)
InChIKeyHEUKKMPOUGOZFV-UHFFFAOYSA-N
XLogP8.82
TPSA142.95 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.22
LogP ≤ 58.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-hydroxyethylamino)propyl]docosanamide
CID 87068513
N-dodecyl-6-(2-hydroxyethylamino)hexanamide
CID 58105463
N-[2-(2-hydroxyethylamino)ethyl]undecanamide
CID 102117562
N-(4,4-dihydroxybutyl)decanamide
CID 163472337
N-(2-hydroxyethyl)heptadecanamide
CID 14455158
N-(2-hydroxyethyl)pentacosanamide
CID 14455162
N-[3-(triacontanoylamino)propyl]triacontanamide
CID 89373214
1-(3,3-dihydroxypropylamino)heptadecan-4-one
CID 87068209
N-[3-[3-[4-[3-(5-oxotridecylamino)propylamino]butylamino]propylamino]propyl]nonanamide
CID 24992297
N-(3-hydroxypropyl)docosanamide
CID 87200048
12-hydroxy-N-[5-(7-oxopentapentacontylamino)pentyl]dodecanamide
CID 158068509
6-hydroxy-N-tetradecylhexanamide
CID 20542961

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3-dihydroxypropylamino)propyl]hexadecanamide;N-[3-(2-hydroxyethylamino)propyl]hexadecanamide?
The IUPAC name of N-[3-(3,3-dihydroxypropylamino)propyl]hexadecanamide;N-[3-(2-hydroxyethylamino)propyl]hexadecanamide (CID 155339381) is N-[3-(3,3-dihydroxypropylamino)propyl]hexadecanamide;N-[3-(2-hydroxyethylamino)propyl]hexadecanamide.
What is the SMILES notation for N-[3-(3,3-dihydroxypropylamino)propyl]hexadecanamide;N-[3-(2-hydroxyethylamino)propyl]hexadecanamide?
The canonical SMILES for N-[3-(3,3-dihydroxypropylamino)propyl]hexadecanamide;N-[3-(2-hydroxyethylamino)propyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCCCNCCC(O)O.CCCCCCCCCCCCCCCC(=O)NCCCNCCO.
What is the InChIKey of N-[3-(3,3-dihydroxypropylamino)propyl]hexadecanamide;N-[3-(2-hydroxyethylamino)propyl]hexadecanamide?
The InChIKey is HEUKKMPOUGOZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2O3.C21H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(25)24-19-15-18-23-20-17-22(26)27;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(25)23-18-15-17-22-19-20-24/h22-23,26-27H,2-20H2,1H3,(H,24,25);22,24H,2-20H2,1H3,(H,23,25).
What are the key properties of N-[3-(3,3-dihydroxypropylamino)propyl]hexadecanamide;N-[3-(2-hydroxyethylamino)propyl]hexadecanamide?
N-[3-(3,3-dihydroxypropylamino)propyl]hexadecanamide;N-[3-(2-hydroxyethylamino)propyl]hexadecanamide has a molecular weight of 743.22 g/mol, XLogP of 8.82, 41 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,3-dihydroxypropylamino)propyl]hexadecanamide;N-[3-(2-hydroxyethylamino)propyl]hexadecanamide is sourced from PubChem (CID 155339381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).