heptatriacontan-19-yl 4-(dimethylamino)butanoate

C43H87NO2 — CID 56652029

IUPACheptatriacontan-19-yl 4-(dimethylamino)butanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C43H87NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(46-43(45)40-37-41-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h42H,5-41H2,1-4H3
InChIKeyHXWCZQCXWLJELT-UHFFFAOYSA-N
MW650.17 g/mol
LogP14.54
Rot. Bonds39

About heptatriacontan-19-yl 4-(dimethylamino)butanoate

heptatriacontan-19-yl 4-(dimethylamino)butanoate (PubChem CID 56652029) has the molecular formula C43H87NO2 and a molecular weight of 650.17 g/mol. Its IUPAC name is heptatriacontan-19-yl 4-(dimethylamino)butanoate.

Molecular Properties

Compound Nameheptatriacontan-19-yl 4-(dimethylamino)butanoate
PubChem CID56652029
Molecular FormulaC43H87NO2
Molecular Weight650.17 g/mol
Exact Mass649.67
IUPAC Nameheptatriacontan-19-yl 4-(dimethylamino)butanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C43H87NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(46-43(45)40-37-41-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h42H,5-41H2,1-4H3
InChIKeyHXWCZQCXWLJELT-UHFFFAOYSA-N
XLogP14.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.17
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
undecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate
CID 166116653
1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate
CID 171811980
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 146630261

Frequently Asked Questions

What is the IUPAC name of heptatriacontan-19-yl 4-(dimethylamino)butanoate?
The IUPAC name of heptatriacontan-19-yl 4-(dimethylamino)butanoate (CID 56652029) is heptatriacontan-19-yl 4-(dimethylamino)butanoate.
What is the SMILES notation for heptatriacontan-19-yl 4-(dimethylamino)butanoate?
The canonical SMILES for heptatriacontan-19-yl 4-(dimethylamino)butanoate is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of heptatriacontan-19-yl 4-(dimethylamino)butanoate?
The InChIKey is HXWCZQCXWLJELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H87NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(46-43(45)40-37-41-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h42H,5-41H2,1-4H3.
What are the key properties of heptatriacontan-19-yl 4-(dimethylamino)butanoate?
heptatriacontan-19-yl 4-(dimethylamino)butanoate has a molecular weight of 650.17 g/mol, XLogP of 14.54, 39 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptatriacontan-19-yl 4-(dimethylamino)butanoate is sourced from PubChem (CID 56652029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).