bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate

C48H95NO5 — CID 146639394

IUPACbis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)NCCCO
InChIInChI=1S/C48H95NO5/c1-5-9-13-17-19-25-34-44(32-23-15-11-7-3)42-53-47(51)38-29-21-27-36-46(49-40-31-41-50)37-28-22-30-39-48(52)54-43-45(33-24-16-12-8-4)35-26-20-18-14-10-6-2/h44-46,49-50H,5-43H2,1-4H3
InChIKeyGBWPUCKHFJZIRE-UHFFFAOYSA-N
MW766.29 g/mol
LogP13.99
Rot. Bonds44

About bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate

bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate (PubChem CID 146639394) has the molecular formula C48H95NO5 and a molecular weight of 766.29 g/mol. Its IUPAC name is bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate.

Molecular Properties

Compound Namebis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate
PubChem CID146639394
Molecular FormulaC48H95NO5
Molecular Weight766.29 g/mol
Exact Mass765.72
IUPAC Namebis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)NCCCO
InChIInChI=1S/C48H95NO5/c1-5-9-13-17-19-25-34-44(32-23-15-11-7-3)42-53-47(51)38-29-21-27-36-46(49-40-31-41-50)37-28-22-30-39-48(52)54-43-45(33-24-16-12-8-4)35-26-20-18-14-10-6-2/h44-46,49-50H,5-43H2,1-4H3
InChIKeyGBWPUCKHFJZIRE-UHFFFAOYSA-N
XLogP13.99
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.29
LogP ≤ 513.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane
CID 142531444
2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate
CID 169107599
2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate
CID 171658653
bis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate
CID 170242558
2-octyldodecyl 18-hydroxyoctadecanoate
CID 87278685
bis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate
CID 167279622
2-hexyldecyl hexadecanoate
CID 3017919
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate
CID 171658683

Frequently Asked Questions

What is the IUPAC name of bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate?
The IUPAC name of bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate (CID 146639394) is bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate.
What is the SMILES notation for bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate?
The canonical SMILES for bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)NCCCO.
What is the InChIKey of bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate?
The InChIKey is GBWPUCKHFJZIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H95NO5/c1-5-9-13-17-19-25-34-44(32-23-15-11-7-3)42-53-47(51)38-29-21-27-36-46(49-40-31-41-50)37-28-22-30-39-48(52)54-43-45(33-24-16-12-8-4)35-26-20-18-14-10-6-2/h44-46,49-50H,5-43H2,1-4H3.
What are the key properties of bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate?
bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate has a molecular weight of 766.29 g/mol, XLogP of 13.99, 44 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate is sourced from PubChem (CID 146639394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).