bis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate

C52H103NO6 — CID 167279622

IUPACbis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)NCCCOCCOCC
InChIInChI=1S/C52H103NO6/c1-6-11-15-19-21-27-36-48(34-25-17-13-8-3)46-58-51(54)40-31-23-29-38-50(53-42-33-43-57-45-44-56-10-5)39-30-24-32-41-52(55)59-47-49(35-26-18-14-9-4)37-28-22-20-16-12-7-2/h48-50,53H,6-47H2,1-5H3
InChIKeyBUYCDGWGVDPILD-UHFFFAOYSA-N
MW838.40 g/mol
LogP15.05
Rot. Bonds49

About bis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate

bis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate (PubChem CID 167279622) has the molecular formula C52H103NO6 and a molecular weight of 838.40 g/mol. Its IUPAC name is bis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate.

Molecular Properties

Compound Namebis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate
PubChem CID167279622
Molecular FormulaC52H103NO6
Molecular Weight838.40 g/mol
Exact Mass837.78
IUPAC Namebis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)NCCCOCCOCC
InChIInChI=1S/C52H103NO6/c1-6-11-15-19-21-27-36-48(34-25-17-13-8-3)46-58-51(54)40-31-23-29-38-50(53-42-33-43-57-45-44-56-10-5)39-30-24-32-41-52(55)59-47-49(35-26-18-14-9-4)37-28-22-20-16-12-7-2/h48-50,53H,6-47H2,1-5H3
InChIKeyBUYCDGWGVDPILD-UHFFFAOYSA-N
XLogP15.05
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds49
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.40
LogP ≤ 515.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate
CID 170242558
bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate
CID 146639394
bis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane
CID 142531444
2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate
CID 169107599
2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
CID 121469457
2-hexyldecyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121470321
2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate
CID 171658653
2-butyloctyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470052
2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
CID 121469904
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919

Frequently Asked Questions

What is the IUPAC name of bis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate?
The IUPAC name of bis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate (CID 167279622) is bis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate.
What is the SMILES notation for bis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate?
The canonical SMILES for bis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)NCCCOCCOCC.
What is the InChIKey of bis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate?
The InChIKey is BUYCDGWGVDPILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H103NO6/c1-6-11-15-19-21-27-36-48(34-25-17-13-8-3)46-58-51(54)40-31-23-29-38-50(53-42-33-43-57-45-44-56-10-5)39-30-24-32-41-52(55)59-47-49(35-26-18-14-9-4)37-28-22-20-16-12-7-2/h48-50,53H,6-47H2,1-5H3.
What are the key properties of bis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate?
bis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate has a molecular weight of 838.40 g/mol, XLogP of 15.05, 49 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate is sourced from PubChem (CID 167279622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).