bis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate

C49H97NO5 — CID 164773659

IUPACbis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CN(C)CCO
InChIInChI=1S/C49H97NO5/c1-6-10-14-18-20-26-36-46(34-24-16-12-8-3)43-54-48(52)38-30-22-28-32-45(42-50(5)40-41-51)33-29-23-31-39-49(53)55-44-47(35-25-17-13-9-4)37-27-21-19-15-11-7-2/h45-47,51H,6-44H2,1-5H3
InChIKeyQDVQNLUSSYVLEZ-UHFFFAOYSA-N
MW780.32 g/mol
LogP14.19
Rot. Bonds44

About bis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate

bis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate (PubChem CID 164773659) has the molecular formula C49H97NO5 and a molecular weight of 780.32 g/mol. Its IUPAC name is bis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate.

Molecular Properties

Compound Namebis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate
PubChem CID164773659
Molecular FormulaC49H97NO5
Molecular Weight780.32 g/mol
Exact Mass779.74
IUPAC Namebis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CN(C)CCO
InChIInChI=1S/C49H97NO5/c1-6-10-14-18-20-26-36-46(34-24-16-12-8-3)43-54-48(52)38-30-22-28-32-45(42-50(5)40-41-51)33-29-23-31-39-49(53)55-44-47(35-25-17-13-9-4)37-27-21-19-15-11-7-2/h45-47,51H,6-44H2,1-5H3
InChIKeyQDVQNLUSSYVLEZ-UHFFFAOYSA-N
XLogP14.19
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.32
LogP ≤ 514.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate with MolForge

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Related Compounds

2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-octyldodecyl 18-hydroxyoctadecanoate
CID 87278685
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
2-hexyldecyl 8-aminooctadecanoate
CID 169107507
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322

Frequently Asked Questions

What is the IUPAC name of bis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate?
The IUPAC name of bis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate (CID 164773659) is bis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate.
What is the SMILES notation for bis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate?
The canonical SMILES for bis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CN(C)CCO.
What is the InChIKey of bis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate?
The InChIKey is QDVQNLUSSYVLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H97NO5/c1-6-10-14-18-20-26-36-46(34-24-16-12-8-3)43-54-48(52)38-30-22-28-32-45(42-50(5)40-41-51)33-29-23-31-39-49(53)55-44-47(35-25-17-13-9-4)37-27-21-19-15-11-7-2/h45-47,51H,6-44H2,1-5H3.
What are the key properties of bis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate?
bis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate has a molecular weight of 780.32 g/mol, XLogP of 14.19, 44 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate is sourced from PubChem (CID 164773659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).