N-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid

C40H80N2O3 — CID 174758491

IUPACN-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)NCCN
InChIInChI=1S/C22H42O2.C18H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-17-16-19/h9-10H,2-8,11-21H2,1H3,(H,23,24);2-17,19H2,1H3,(H,20,21)/b10-9-;
InChIKeyUKMYIGJYYNETNE-KVVVOXFISA-N
MW637.09 g/mol
LogP12.21
Rot. Bonds35

About N-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid

N-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid (PubChem CID 174758491) has the molecular formula C40H80N2O3 and a molecular weight of 637.09 g/mol. Its IUPAC name is N-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid.

Molecular Properties

Compound NameN-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid
PubChem CID174758491
Molecular FormulaC40H80N2O3
Molecular Weight637.09 g/mol
Exact Mass636.62
IUPAC NameN-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)NCCN
InChIInChI=1S/C22H42O2.C18H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-17-16-19/h9-10H,2-8,11-21H2,1H3,(H,23,24);2-17,19H2,1H3,(H,20,21)/b10-9-;
InChIKeyUKMYIGJYYNETNE-KVVVOXFISA-N
XLogP12.21
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.09
LogP ≤ 512.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 6441410
(Z)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadec-9-enamide
CID 20836285
N-(2-aminoethyl)nonanamide
CID 13028008
(Z)-N-(4-aminobutyl)pentadec-9-enamide
CID 171117158
bis(octadec-9-enoic acid);propane-1,3-diamine
CID 173374697
dodecan-1-amine;octadec-9-enoic acid
CID 71446756
acetic acid;N-(2-aminoethyl)octanamide
CID 161257212
hexadecanoic acid;octadec-9-en-1-amine
CID 74935183
(Z)-octadec-9-enoic acid;tetradecan-1-amine
CID 173122543
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]octadeca-9,12-dienamide
CID 3023011

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid?
The IUPAC name of N-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid (CID 174758491) is N-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid.
What is the SMILES notation for N-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid?
The canonical SMILES for N-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)NCCN.
What is the InChIKey of N-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid?
The InChIKey is UKMYIGJYYNETNE-KVVVOXFISA-N. The full InChI is InChI=1S/C22H42O2.C18H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-17-16-19/h9-10H,2-8,11-21H2,1H3,(H,23,24);2-17,19H2,1H3,(H,20,21)/b10-9-;.
What are the key properties of N-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid?
N-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid has a molecular weight of 637.09 g/mol, XLogP of 12.21, 35 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid is sourced from PubChem (CID 174758491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).