N-(2,3-dihydroxypropyl)-N-(3-hexadecoxy-2-hydroxypropyl)hexadecanamide

C38H77NO5 — CID 19982435

IUPACN-(2,3-dihydroxypropyl)-N-(3-hexadecoxy-2-hydroxypropyl)hexadecanamide
SMILESCCCCCCCCCCCCCCCCOCC(O)CN(CC(O)CO)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H77NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44-35-37(42)33-39(32-36(41)34-40)38(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,40-42H,3-35H2,1-2H3
InChIKeyQDPSPYHMSHJWJP-UHFFFAOYSA-N
MW628.04 g/mol
LogP9.51
Rot. Bonds36

About N-(2,3-dihydroxypropyl)-N-(3-hexadecoxy-2-hydroxypropyl)hexadecanamide

N-(2,3-dihydroxypropyl)-N-(3-hexadecoxy-2-hydroxypropyl)hexadecanamide (PubChem CID 19982435) has the molecular formula C38H77NO5 and a molecular weight of 628.04 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-N-(3-hexadecoxy-2-hydroxypropyl)hexadecanamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-N-(3-hexadecoxy-2-hydroxypropyl)hexadecanamide
PubChem CID19982435
Molecular FormulaC38H77NO5
Molecular Weight628.04 g/mol
Exact Mass627.58
IUPAC NameN-(2,3-dihydroxypropyl)-N-(3-hexadecoxy-2-hydroxypropyl)hexadecanamide
SMILESCCCCCCCCCCCCCCCCOCC(O)CN(CC(O)CO)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H77NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44-35-37(42)33-39(32-36(41)34-40)38(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,40-42H,3-35H2,1-2H3
InChIKeyQDPSPYHMSHJWJP-UHFFFAOYSA-N
XLogP9.51
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.04
LogP ≤ 59.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hexadecoxy-2-hydroxypropyl)-15-hydroxy-N-(2-hydroxyethyl)pentadecanamide
CID 139639964
N-(2,3-dihydroxypropyl)-N-hexadecylhexanamide
CID 18999305
N-(3-hexadecoxy-2-hydroxypropyl)-N-[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexadecanamide
CID 57004280
N-(2-cyclobutylethyl)-N-(3-hexadecoxy-2-hydroxypropyl)decanamide
CID 155267999
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-decoxypropane-1,2-diol;ethoxyethane
CID 86708450
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
N-(3-hexadecoxy-2-hydroxypropyl)-N-[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]hexadecanamide
CID 86748941
1-hydroxy-8-[(2S)-2-hydroxyheptoxy]octan-2-one
CID 167292580
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
2-[docosanoyl-(2-hydroxy-3-octadecoxypropyl)amino]ethyl (9E,12E)-octadeca-9,12-dienoate
CID 10197443

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-N-(3-hexadecoxy-2-hydroxypropyl)hexadecanamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-N-(3-hexadecoxy-2-hydroxypropyl)hexadecanamide (CID 19982435) is N-(2,3-dihydroxypropyl)-N-(3-hexadecoxy-2-hydroxypropyl)hexadecanamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-N-(3-hexadecoxy-2-hydroxypropyl)hexadecanamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-N-(3-hexadecoxy-2-hydroxypropyl)hexadecanamide is CCCCCCCCCCCCCCCCOCC(O)CN(CC(O)CO)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-(2,3-dihydroxypropyl)-N-(3-hexadecoxy-2-hydroxypropyl)hexadecanamide?
The InChIKey is QDPSPYHMSHJWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H77NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44-35-37(42)33-39(32-36(41)34-40)38(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,40-42H,3-35H2,1-2H3.
What are the key properties of N-(2,3-dihydroxypropyl)-N-(3-hexadecoxy-2-hydroxypropyl)hexadecanamide?
N-(2,3-dihydroxypropyl)-N-(3-hexadecoxy-2-hydroxypropyl)hexadecanamide has a molecular weight of 628.04 g/mol, XLogP of 9.51, 36 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-N-(3-hexadecoxy-2-hydroxypropyl)hexadecanamide is sourced from PubChem (CID 19982435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).