2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate

C60H118N2O5 — CID 169107790

IUPAC2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate
SMILESCCCCCCCCCCC(CCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCCCCC(=O)OCCC(CCCCC)CCCCC
InChIInChI=1S/C60H118N2O5/c1-8-13-18-21-23-24-26-35-45-57(46-36-27-29-39-49-60(65)67-54-56(43-33-20-15-10-3)44-34-25-22-19-14-9-2)62(52-40-51-61(6)7)58(63)47-37-28-30-38-48-59(64)66-53-50-55(41-31-16-11-4)42-32-17-12-5/h55-57H,8-54H2,1-7H3
InChIKeyCIVLICWWYVNVBH-UHFFFAOYSA-N
MW947.61 g/mol
LogP17.94
Rot. Bonds53

About 2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate

2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate (PubChem CID 169107790) has the molecular formula C60H118N2O5 and a molecular weight of 947.61 g/mol. Its IUPAC name is 2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate.

Molecular Properties

Compound Name2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate
PubChem CID169107790
Molecular FormulaC60H118N2O5
Molecular Weight947.61 g/mol
Exact Mass946.90
IUPAC Name2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate
SMILESCCCCCCCCCCC(CCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCCCCC(=O)OCCC(CCCCC)CCCCC
InChIInChI=1S/C60H118N2O5/c1-8-13-18-21-23-24-26-35-45-57(46-36-27-29-39-49-60(65)67-54-56(43-33-20-15-10-3)44-34-25-22-19-14-9-2)62(52-40-51-61(6)7)58(63)47-37-28-30-38-48-59(64)66-53-50-55(41-31-16-11-4)42-32-17-12-5/h55-57H,8-54H2,1-7H3
InChIKeyCIVLICWWYVNVBH-UHFFFAOYSA-N
XLogP17.94
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.61
LogP ≤ 517.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate with MolForge

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Related Compounds

1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate
CID 177273428
bis(2-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
CID 155097973
bis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate
CID 154645646
3-pentyloctyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadec-2-enoate
CID 169107689
2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate
CID 171658874
bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate
CID 171658857
bis(2-butyloctyl) 10-[decyl-[5-(dibutylamino)pentanoyl]amino]nonadecanedioate
CID 154645653
bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate
CID 146431089
2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate
CID 146431090
bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate
CID 154645637
bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate
CID 174350889

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate?
The IUPAC name of 2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate (CID 169107790) is 2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate.
What is the SMILES notation for 2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate?
The canonical SMILES for 2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate is CCCCCCCCCCC(CCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCCCCC(=O)OCCC(CCCCC)CCCCC.
What is the InChIKey of 2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate?
The InChIKey is CIVLICWWYVNVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H118N2O5/c1-8-13-18-21-23-24-26-35-45-57(46-36-27-29-39-49-60(65)67-54-56(43-33-20-15-10-3)44-34-25-22-19-14-9-2)62(52-40-51-61(6)7)58(63)47-37-28-30-38-48-59(64)66-53-50-55(41-31-16-11-4)42-32-17-12-5/h55-57H,8-54H2,1-7H3.
What are the key properties of 2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate?
2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate has a molecular weight of 947.61 g/mol, XLogP of 17.94, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate is sourced from PubChem (CID 169107790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).