bis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate

C100H195NO11 — CID 161055065

IUPACbis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCCOCCOCCOCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C100H195NO11/c1-9-17-25-33-37-49-71-93(67-45-29-21-13-5)88-109-97(102)75-55-41-53-64-92(65-54-42-56-76-98(103)110-89-94(68-46-30-22-14-6)72-50-38-34-26-18-10-2)66-59-62-82-106-84-86-108-87-85-107-83-63-81-101(79-60-43-57-77-99(104)111-90-95(69-47-31-23-15-7)73-51-39-35-27-19-11-3)80-61-44-58-78-100(105)112-91-96(70-48-32-24-16-8)74-52-40-36-28-20-12-4/h92-96H,9-91H2,1-8H3
InChIKeyYIUKYGWRCRQIFT-UHFFFAOYSA-N
MW1587.66 g/mol
LogP30.06
Rot. Bonds95

About bis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate

bis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate (PubChem CID 161055065) has the molecular formula C100H195NO11 and a molecular weight of 1587.66 g/mol. Its IUPAC name is bis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate.

Molecular Properties

Compound Namebis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate
PubChem CID161055065
Molecular FormulaC100H195NO11
Molecular Weight1587.66 g/mol
Exact Mass1586.47
IUPAC Namebis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCCOCCOCCOCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C100H195NO11/c1-9-17-25-33-37-49-71-93(67-45-29-21-13-5)88-109-97(102)75-55-41-53-64-92(65-54-42-56-76-98(103)110-89-94(68-46-30-22-14-6)72-50-38-34-26-18-10-2)66-59-62-82-106-84-86-108-87-85-107-83-63-81-101(79-60-43-57-77-99(104)111-90-95(69-47-31-23-15-7)73-51-39-35-27-19-11-3)80-61-44-58-78-100(105)112-91-96(70-48-32-24-16-8)74-52-40-36-28-20-12-4/h92-96H,9-91H2,1-8H3
InChIKeyYIUKYGWRCRQIFT-UHFFFAOYSA-N
XLogP30.06
TPSA136.13 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds95
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001587.66
LogP ≤ 530.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
CID 121469457
2-hexyldecyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121470321
methyl 6-[3-[2-[2-[3-[[6-(2-butyldecoxy)-6-oxohexyl]-[6-(2-butyloctoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]propylamino]hexanoate
CID 156861472
2-butyloctyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470052
2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
CID 121469904
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 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001

Frequently Asked Questions

What is the IUPAC name of bis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate?
The IUPAC name of bis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate (CID 161055065) is bis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate.
What is the SMILES notation for bis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate?
The canonical SMILES for bis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCCOCCOCCOCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCCCC(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of bis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate?
The InChIKey is YIUKYGWRCRQIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H195NO11/c1-9-17-25-33-37-49-71-93(67-45-29-21-13-5)88-109-97(102)75-55-41-53-64-92(65-54-42-56-76-98(103)110-89-94(68-46-30-22-14-6)72-50-38-34-26-18-10-2)66-59-62-82-106-84-86-108-87-85-107-83-63-81-101(79-60-43-57-77-99(104)111-90-95(69-47-31-23-15-7)73-51-39-35-27-19-11-3)80-61-44-58-78-100(105)112-91-96(70-48-32-24-16-8)74-52-40-36-28-20-12-4/h92-96H,9-91H2,1-8H3.
What are the key properties of bis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate?
bis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate has a molecular weight of 1587.66 g/mol, XLogP of 30.06, 95 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate is sourced from PubChem (CID 161055065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).