N-[3-[3-decoxypropyl(2,3-dihydroxypropyl)amino]propyl]octadecanamide

C37H76N2O4 — CID 155083895

IUPACN-[3-[3-decoxypropyl(2,3-dihydroxypropyl)amino]propyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCN(CCCOCCCCCCCCCC)CC(O)CO
InChIInChI=1S/C37H76N2O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-28-37(42)38-29-26-30-39(34-36(41)35-40)31-27-33-43-32-25-23-21-12-10-8-6-4-2/h36,40-41H,3-35H2,1-2H3,(H,38,42)
InChIKeyANWISZYHRCIZTD-UHFFFAOYSA-N
MW613.03 g/mol
LogP8.96
Rot. Bonds36

About N-[3-[3-decoxypropyl(2,3-dihydroxypropyl)amino]propyl]octadecanamide

N-[3-[3-decoxypropyl(2,3-dihydroxypropyl)amino]propyl]octadecanamide (PubChem CID 155083895) has the molecular formula C37H76N2O4 and a molecular weight of 613.03 g/mol. Its IUPAC name is N-[3-[3-decoxypropyl(2,3-dihydroxypropyl)amino]propyl]octadecanamide.

Molecular Properties

Compound NameN-[3-[3-decoxypropyl(2,3-dihydroxypropyl)amino]propyl]octadecanamide
PubChem CID155083895
Molecular FormulaC37H76N2O4
Molecular Weight613.03 g/mol
Exact Mass612.58
IUPAC NameN-[3-[3-decoxypropyl(2,3-dihydroxypropyl)amino]propyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCN(CCCOCCCCCCCCCC)CC(O)CO
InChIInChI=1S/C37H76N2O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-28-37(42)38-29-26-30-39(34-36(41)35-40)31-27-33-43-32-25-23-21-12-10-8-6-4-2/h36,40-41H,3-35H2,1-2H3,(H,38,42)
InChIKeyANWISZYHRCIZTD-UHFFFAOYSA-N
XLogP8.96
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.03
LogP ≤ 58.96
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

(Z)-N-[3-[2,3-dihydroxypropyl-[3-(11-methyldodecoxy)propyl]amino]propyl]tetradec-9-enamide
CID 155083872
N-[2-[2,3-dihydroxypropyl(2-hydroxyethyl)amino]ethyl]tetradecanamide
CID 155083884
N-[3-[3-[bis[3-(tetradecanoylamino)propyl]amino]propyl-[3-(tetradecanoylamino)propyl]amino]propyl]tetradecanamide
CID 88929141
N-[3-[ethyl-[3-(octanoylamino)propyl]amino]propyl]octanamide
CID 102116497
12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide
CID 142490959
3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2,3-dihydroxypropyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide
CID 176644819
N-(3-butoxypropyl)-5-hydroxypentanamide
CID 115886729
N,N'-bis(3-dodecoxypropyl)decanediamide;N,N'-bis[2-(2-hydroxyethoxy)ethyl]dodecanediamide;N,N'-bis[2-(2-hydroxyethoxy)ethyl]tridecanediamide;N,N'-bis(3-methoxypropyl)decanediamide;N,N'-bis(3-methoxypropyl)dodecanediamide;N,N'-bis(3-methoxypropyl)icosanediamide
CID 161275900
8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid
CID 176894869
N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]hexadecanamide
CID 102228656
N-[4-[bis(2-hydroxydodecyl)amino]butyl]-3-[4-[bis(2-hydroxydodecyl)amino]butyl-[3-[3-[bis(2-hydroxydodecyl)amino]propylamino]-3-oxopropyl]amino]propanamide
CID 176935587
(2R)-3-[dodecyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 98095005

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-decoxypropyl(2,3-dihydroxypropyl)amino]propyl]octadecanamide?
The IUPAC name of N-[3-[3-decoxypropyl(2,3-dihydroxypropyl)amino]propyl]octadecanamide (CID 155083895) is N-[3-[3-decoxypropyl(2,3-dihydroxypropyl)amino]propyl]octadecanamide.
What is the SMILES notation for N-[3-[3-decoxypropyl(2,3-dihydroxypropyl)amino]propyl]octadecanamide?
The canonical SMILES for N-[3-[3-decoxypropyl(2,3-dihydroxypropyl)amino]propyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NCCCN(CCCOCCCCCCCCCC)CC(O)CO.
What is the InChIKey of N-[3-[3-decoxypropyl(2,3-dihydroxypropyl)amino]propyl]octadecanamide?
The InChIKey is ANWISZYHRCIZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H76N2O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-28-37(42)38-29-26-30-39(34-36(41)35-40)31-27-33-43-32-25-23-21-12-10-8-6-4-2/h36,40-41H,3-35H2,1-2H3,(H,38,42).
What are the key properties of N-[3-[3-decoxypropyl(2,3-dihydroxypropyl)amino]propyl]octadecanamide?
N-[3-[3-decoxypropyl(2,3-dihydroxypropyl)amino]propyl]octadecanamide has a molecular weight of 613.03 g/mol, XLogP of 8.96, 36 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-decoxypropyl(2,3-dihydroxypropyl)amino]propyl]octadecanamide is sourced from PubChem (CID 155083895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).