bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate

C51H95NO6 — CID 176705067

IUPACbis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate
SMILESCN(C)CCCC(=O)OC(CCCCC(=O)OCCC1CCCCCCCCCCCCCC1)CCCCC(=O)OCCC1CCCCCCCCCCCCCC1
InChIInChI=1S/C51H95NO6/c1-52(2)43-31-40-51(55)58-48(36-27-29-38-49(53)56-44-41-46-32-23-19-15-11-7-3-4-8-12-16-20-24-33-46)37-28-30-39-50(54)57-45-42-47-34-25-21-17-13-9-5-6-10-14-18-22-26-35-47/h46-48H,3-45H2,1-2H3
InChIKeyNUKNJUPBCDWLHM-UHFFFAOYSA-N
MW818.32 g/mol
LogP14.41
Rot. Bonds21

About bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate

bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate (PubChem CID 176705067) has the molecular formula C51H95NO6 and a molecular weight of 818.32 g/mol. Its IUPAC name is bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate.

Molecular Properties

Compound Namebis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate
PubChem CID176705067
Molecular FormulaC51H95NO6
Molecular Weight818.32 g/mol
Exact Mass817.72
IUPAC Namebis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate
SMILESCN(C)CCCC(=O)OC(CCCCC(=O)OCCC1CCCCCCCCCCCCCC1)CCCCC(=O)OCCC1CCCCCCCCCCCCCC1
InChIInChI=1S/C51H95NO6/c1-52(2)43-31-40-51(55)58-48(36-27-29-38-49(53)56-44-41-46-32-23-19-15-11-7-3-4-8-12-16-20-24-33-46)37-28-30-39-50(54)57-45-42-47-34-25-21-17-13-9-5-6-10-14-18-22-26-35-47/h46-48H,3-45H2,1-2H3
InChIKeyNUKNJUPBCDWLHM-UHFFFAOYSA-N
XLogP14.41
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.32
LogP ≤ 514.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate
CID 176705048
2-cyclohexylethyl 10-[[10-[2-[4-[[2-[bis(10-decan-5-yloxy-10-oxodecyl)amino]ethyl-methylamino]methyl]cyclohexyl]ethoxy]-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate
CID 130346868
[19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate
CID 71603722
[2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate
CID 171487392
[4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate
CID 178079300
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid
CID 153294077
6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate
CID 91725827
3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 171659227
bis(6-methyl-3-propan-2-ylheptyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 71610324
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377

Frequently Asked Questions

What is the IUPAC name of bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate?
The IUPAC name of bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate (CID 176705067) is bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate.
What is the SMILES notation for bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate?
The canonical SMILES for bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate is CN(C)CCCC(=O)OC(CCCCC(=O)OCCC1CCCCCCCCCCCCCC1)CCCCC(=O)OCCC1CCCCCCCCCCCCCC1.
What is the InChIKey of bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate?
The InChIKey is NUKNJUPBCDWLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H95NO6/c1-52(2)43-31-40-51(55)58-48(36-27-29-38-49(53)56-44-41-46-32-23-19-15-11-7-3-4-8-12-16-20-24-33-46)37-28-30-39-50(54)57-45-42-47-34-25-21-17-13-9-5-6-10-14-18-22-26-35-47/h46-48H,3-45H2,1-2H3.
What are the key properties of bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate?
bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate has a molecular weight of 818.32 g/mol, XLogP of 14.41, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate is sourced from PubChem (CID 176705067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).