bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate

C47H93NO4 — CID 118403697

IUPACbis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCC(=O)OCCC(CCCCC)CCCCC)CCN(C)C
InChIInChI=1S/C47H93NO4/c1-7-11-21-29-44(30-22-12-8-2)38-41-51-46(49)35-27-18-16-15-17-25-33-43(37-40-48(5)6)34-26-19-20-28-36-47(50)52-42-39-45(31-23-13-9-3)32-24-14-10-4/h43-45H,7-42H2,1-6H3
InChIKeyAEGFBFDGMKDISR-UHFFFAOYSA-N
MW736.26 g/mol
LogP14.44
Rot. Bonds41

About bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate

bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate (PubChem CID 118403697) has the molecular formula C47H93NO4 and a molecular weight of 736.26 g/mol. Its IUPAC name is bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate.

Molecular Properties

Compound Namebis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
PubChem CID118403697
Molecular FormulaC47H93NO4
Molecular Weight736.26 g/mol
Exact Mass735.71
IUPAC Namebis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCC(=O)OCCC(CCCCC)CCCCC)CCN(C)C
InChIInChI=1S/C47H93NO4/c1-7-11-21-29-44(30-22-12-8-2)38-41-51-46(49)35-27-18-16-15-17-25-33-43(37-40-48(5)6)34-26-19-20-28-36-47(50)52-42-39-45(31-23-13-9-3)32-24-14-10-4/h43-45H,7-42H2,1-6H3
InChIKeyAEGFBFDGMKDISR-UHFFFAOYSA-N
XLogP14.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.26
LogP ≤ 514.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate
CID 118403770
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate
CID 166970075
3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate
CID 151312855
3-heptyldecyl 8-aminooctanoate
CID 169107618
bis(3-pentyloctyl) 9-[[ethyl(methyl)amino]methyl]nonadecanedioate
CID 118403768

Frequently Asked Questions

What is the IUPAC name of bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate?
The IUPAC name of bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate (CID 118403697) is bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate.
What is the SMILES notation for bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate?
The canonical SMILES for bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCC(=O)OCCC(CCCCC)CCCCC)CCN(C)C.
What is the InChIKey of bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate?
The InChIKey is AEGFBFDGMKDISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H93NO4/c1-7-11-21-29-44(30-22-12-8-2)38-41-51-46(49)35-27-18-16-15-17-25-33-43(37-40-48(5)6)34-26-19-20-28-36-47(50)52-42-39-45(31-23-13-9-3)32-24-14-10-4/h43-45H,7-42H2,1-6H3.
What are the key properties of bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate?
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate has a molecular weight of 736.26 g/mol, XLogP of 14.44, 41 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate is sourced from PubChem (CID 118403697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).