bis(3-pentyloctyl) 9-[[ethyl(methyl)amino]methyl]nonadecanedioate

C49H97NO4 — CID 118403768

IUPACbis(3-pentyloctyl) 9-[[ethyl(methyl)amino]methyl]nonadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)CN(C)CC
InChIInChI=1S/C49H97NO4/c1-7-12-24-32-45(33-25-13-8-2)40-42-53-48(51)38-30-22-18-16-17-20-28-36-47(44-50(6)11-5)37-29-21-19-23-31-39-49(52)54-43-41-46(34-26-14-9-3)35-27-15-10-4/h45-47H,7-44H2,1-6H3
InChIKeyZBWAJQXVFYNKHF-UHFFFAOYSA-N
MW764.32 g/mol
LogP15.22
Rot. Bonds43

About bis(3-pentyloctyl) 9-[[ethyl(methyl)amino]methyl]nonadecanedioate

bis(3-pentyloctyl) 9-[[ethyl(methyl)amino]methyl]nonadecanedioate (PubChem CID 118403768) has the molecular formula C49H97NO4 and a molecular weight of 764.32 g/mol. Its IUPAC name is bis(3-pentyloctyl) 9-[[ethyl(methyl)amino]methyl]nonadecanedioate.

Molecular Properties

Compound Namebis(3-pentyloctyl) 9-[[ethyl(methyl)amino]methyl]nonadecanedioate
PubChem CID118403768
Molecular FormulaC49H97NO4
Molecular Weight764.32 g/mol
Exact Mass763.74
IUPAC Namebis(3-pentyloctyl) 9-[[ethyl(methyl)amino]methyl]nonadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)CN(C)CC
InChIInChI=1S/C49H97NO4/c1-7-12-24-32-45(33-25-13-8-2)40-42-53-48(51)38-30-22-18-16-17-20-28-36-47(44-50(6)11-5)37-29-21-19-23-31-39-49(52)54-43-41-46(34-26-14-9-3)35-27-15-10-4/h45-47H,7-44H2,1-6H3
InChIKeyZBWAJQXVFYNKHF-UHFFFAOYSA-N
XLogP15.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.32
LogP ≤ 515.22
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(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
3-heptyldecyl 8-aminooctanoate
CID 169107618
bis(3-butylheptyl) hexanedioate
CID 170341681
1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate
CID 166970075
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate
CID 118403770
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799

Frequently Asked Questions

What is the IUPAC name of bis(3-pentyloctyl) 9-[[ethyl(methyl)amino]methyl]nonadecanedioate?
The IUPAC name of bis(3-pentyloctyl) 9-[[ethyl(methyl)amino]methyl]nonadecanedioate (CID 118403768) is bis(3-pentyloctyl) 9-[[ethyl(methyl)amino]methyl]nonadecanedioate.
What is the SMILES notation for bis(3-pentyloctyl) 9-[[ethyl(methyl)amino]methyl]nonadecanedioate?
The canonical SMILES for bis(3-pentyloctyl) 9-[[ethyl(methyl)amino]methyl]nonadecanedioate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)CN(C)CC.
What is the InChIKey of bis(3-pentyloctyl) 9-[[ethyl(methyl)amino]methyl]nonadecanedioate?
The InChIKey is ZBWAJQXVFYNKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H97NO4/c1-7-12-24-32-45(33-25-13-8-2)40-42-53-48(51)38-30-22-18-16-17-20-28-36-47(44-50(6)11-5)37-29-21-19-23-31-39-49(52)54-43-41-46(34-26-14-9-3)35-27-15-10-4/h45-47H,7-44H2,1-6H3.
What are the key properties of bis(3-pentyloctyl) 9-[[ethyl(methyl)amino]methyl]nonadecanedioate?
bis(3-pentyloctyl) 9-[[ethyl(methyl)amino]methyl]nonadecanedioate has a molecular weight of 764.32 g/mol, XLogP of 15.22, 43 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-pentyloctyl) 9-[[ethyl(methyl)amino]methyl]nonadecanedioate is sourced from PubChem (CID 118403768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).