N-[2-(dimethylamino)ethyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]pentacosa-10,12-diynamide

C56H105N3O2 — CID 176754806

IUPACN-[2-(dimethylamino)ethyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]pentacosa-10,12-diynamide
SMILESCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)N(CCN(C)C)C(C(=O)NCCCCCCCCCCCCCCCCCC)C(CC)CCCC
InChIInChI=1S/C56H105N3O2/c1-7-11-14-16-18-20-22-24-26-28-29-30-31-32-33-34-36-38-40-42-44-46-49-54(60)59(52-51-58(5)6)55(53(10-4)48-13-9-3)56(61)57-50-47-45-43-41-39-37-35-27-25-23-21-19-17-15-12-8-2/h53,55H,7-29,34-52H2,1-6H3,(H,57,61)
InChIKeyHITJREZOLXIBNI-UHFFFAOYSA-N
MW852.47 g/mol
LogP15.78
Rot. Bonds45

About N-[2-(dimethylamino)ethyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]pentacosa-10,12-diynamide

N-[2-(dimethylamino)ethyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]pentacosa-10,12-diynamide (PubChem CID 176754806) has the molecular formula C56H105N3O2 and a molecular weight of 852.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]pentacosa-10,12-diynamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]pentacosa-10,12-diynamide
PubChem CID176754806
Molecular FormulaC56H105N3O2
Molecular Weight852.47 g/mol
Exact Mass851.82
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]pentacosa-10,12-diynamide
SMILESCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)N(CCN(C)C)C(C(=O)NCCCCCCCCCCCCCCCCCC)C(CC)CCCC
InChIInChI=1S/C56H105N3O2/c1-7-11-14-16-18-20-22-24-26-28-29-30-31-32-33-34-36-38-40-42-44-46-49-54(60)59(52-51-58(5)6)55(53(10-4)48-13-9-3)56(61)57-50-47-45-43-41-39-37-35-27-25-23-21-19-17-15-12-8-2/h53,55H,7-29,34-52H2,1-6H3,(H,57,61)
InChIKeyHITJREZOLXIBNI-UHFFFAOYSA-N
XLogP15.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds45
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.47
LogP ≤ 515.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]octadeca-9,12-dienamide
CID 175954674
N-[2-(dimethylamino)ethyl]-N-[1-[6-[[2-[2-(dimethylamino)ethyl-hexadecanoylamino]-3-methylbutanoyl]amino]hexylamino]-3-methyl-1-oxobutan-2-yl]hexadecanamide
CID 170530512
N,N'-di(tetradecyl)docosa-10,12-diynediamide
CID 146309118
N-[3-(dimethylamino)propyl]-N-[1-[3-[2-[2-[2-[[2-[3-(dimethylamino)propyl-octadecanoylamino]-3-methylbutanoyl]amino]ethoxy]ethoxy]ethoxy]propylamino]-3-methyl-1-oxobutan-2-yl]octadecanamide
CID 170530500
N,N'-didecyldodeca-5,7-diynediamide
CID 88921625
N-(3-hydroxypropyl)hexacosa-10,12-diynamide
CID 71323360
12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate
CID 102402136
12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate
CID 102402143
N-[2-(diethylamino)ethyl]-N-ethylpentacosa-10,12-diynamide;dihydrobromide
CID 173156001
N-[1-[2-[bis[2-[[2-[dodecanoyl(2-hydroxyethyl)amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)dodecanamide
CID 170099115
N-[4-(dimethylamino)butyl]docosanamide
CID 87265167
(9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[1-[2-[2-[[2-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide
CID 176754736

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]pentacosa-10,12-diynamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]pentacosa-10,12-diynamide (CID 176754806) is N-[2-(dimethylamino)ethyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]pentacosa-10,12-diynamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]pentacosa-10,12-diynamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]pentacosa-10,12-diynamide is CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)N(CCN(C)C)C(C(=O)NCCCCCCCCCCCCCCCCCC)C(CC)CCCC.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]pentacosa-10,12-diynamide?
The InChIKey is HITJREZOLXIBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H105N3O2/c1-7-11-14-16-18-20-22-24-26-28-29-30-31-32-33-34-36-38-40-42-44-46-49-54(60)59(52-51-58(5)6)55(53(10-4)48-13-9-3)56(61)57-50-47-45-43-41-39-37-35-27-25-23-21-19-17-15-12-8-2/h53,55H,7-29,34-52H2,1-6H3,(H,57,61).
What are the key properties of N-[2-(dimethylamino)ethyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]pentacosa-10,12-diynamide?
N-[2-(dimethylamino)ethyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]pentacosa-10,12-diynamide has a molecular weight of 852.47 g/mol, XLogP of 15.78, 45 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]pentacosa-10,12-diynamide is sourced from PubChem (CID 176754806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).