bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate

C57H113NO4 — CID 167633857

IUPACbis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
SMILESCCCCCC(CCCCC)CCCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCCC(CCCCC)CCCCC)CCCCCCN(C)C
InChIInChI=1S/C57H113NO4/c1-7-11-27-39-54(40-28-12-8-2)46-37-51-61-56(59)48-34-23-19-15-17-21-31-43-53(45-33-25-26-36-50-58(5)6)44-32-22-18-16-20-24-35-49-57(60)62-52-38-47-55(41-29-13-9-3)42-30-14-10-4/h53-55H,7-52H2,1-6H3
InChIKeyHJIBXJUABHQWLX-UHFFFAOYSA-N
MW876.53 g/mol
LogP18.34
Rot. Bonds51

About bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate

bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate (PubChem CID 167633857) has the molecular formula C57H113NO4 and a molecular weight of 876.53 g/mol. Its IUPAC name is bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate.

Molecular Properties

Compound Namebis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
PubChem CID167633857
Molecular FormulaC57H113NO4
Molecular Weight876.53 g/mol
Exact Mass875.87
IUPAC Namebis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
SMILESCCCCCC(CCCCC)CCCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCCC(CCCCC)CCCCC)CCCCCCN(C)C
InChIInChI=1S/C57H113NO4/c1-7-11-27-39-54(40-28-12-8-2)46-37-51-61-56(59)48-34-23-19-15-17-21-31-43-53(45-33-25-26-36-50-58(5)6)44-32-22-18-16-20-24-35-49-57(60)62-52-38-47-55(41-29-13-9-3)42-30-14-10-4/h53-55H,7-52H2,1-6H3
InChIKeyHJIBXJUABHQWLX-UHFFFAOYSA-N
XLogP18.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds51
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.53
LogP ≤ 518.34
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

1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646
[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
CID 167133559
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 168891982
4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 168894562
1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 123521864
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035

Frequently Asked Questions

What is the IUPAC name of bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate?
The IUPAC name of bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate (CID 167633857) is bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate.
What is the SMILES notation for bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate?
The canonical SMILES for bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate is CCCCCC(CCCCC)CCCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCCC(CCCCC)CCCCC)CCCCCCN(C)C.
What is the InChIKey of bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate?
The InChIKey is HJIBXJUABHQWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H113NO4/c1-7-11-27-39-54(40-28-12-8-2)46-37-51-61-56(59)48-34-23-19-15-17-21-31-43-53(45-33-25-26-36-50-58(5)6)44-32-22-18-16-20-24-35-49-57(60)62-52-38-47-55(41-29-13-9-3)42-30-14-10-4/h53-55H,7-52H2,1-6H3.
What are the key properties of bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate?
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate has a molecular weight of 876.53 g/mol, XLogP of 18.34, 51 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate is sourced from PubChem (CID 167633857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).