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

C56H111NO7 — CID 170242558

IUPACbis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)NCCCOCCOCCOCCCC
InChIInChI=1S/C56H111NO7/c1-6-11-16-20-22-28-37-52(35-26-18-13-8-3)50-63-55(58)41-32-24-30-39-54(57-43-34-45-61-47-49-62-48-46-60-44-15-10-5)40-31-25-33-42-56(59)64-51-53(36-27-19-14-9-4)38-29-23-21-17-12-7-2/h52-54,57H,6-51H2,1-5H3
InChIKeyAXMNEEKKXSKCAV-UHFFFAOYSA-N
MW910.50 g/mol
LogP15.85
Rot. Bonds54

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

bis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate (PubChem CID 170242558) has the molecular formula C56H111NO7 and a molecular weight of 910.50 g/mol. Its IUPAC name is bis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate.

Molecular Properties

Compound Namebis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate
PubChem CID170242558
Molecular FormulaC56H111NO7
Molecular Weight910.50 g/mol
Exact Mass909.84
IUPAC Namebis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)NCCCOCCOCCOCCCC
InChIInChI=1S/C56H111NO7/c1-6-11-16-20-22-28-37-52(35-26-18-13-8-3)50-63-55(58)41-32-24-30-39-54(57-43-34-45-61-47-49-62-48-46-60-44-15-10-5)40-31-25-33-42-56(59)64-51-53(36-27-19-14-9-4)38-29-23-21-17-12-7-2/h52-54,57H,6-51H2,1-5H3
InChIKeyAXMNEEKKXSKCAV-UHFFFAOYSA-N
XLogP15.85
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds54
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.50
LogP ≤ 515.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-ethoxyethoxy)propylamino]tridecanedioate
CID 167279622
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-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate?
The IUPAC name of bis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate (CID 170242558) is bis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate.
What is the SMILES notation for bis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate?
The canonical SMILES for bis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)NCCCOCCOCCOCCCC.
What is the InChIKey of bis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate?
The InChIKey is AXMNEEKKXSKCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H111NO7/c1-6-11-16-20-22-28-37-52(35-26-18-13-8-3)50-63-55(58)41-32-24-30-39-54(57-43-34-45-61-47-49-62-48-46-60-44-15-10-5)40-31-25-33-42-56(59)64-51-53(36-27-19-14-9-4)38-29-23-21-17-12-7-2/h52-54,57H,6-51H2,1-5H3.
What are the key properties of bis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate?
bis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate has a molecular weight of 910.50 g/mol, XLogP of 15.85, 54 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate is sourced from PubChem (CID 170242558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).