1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate

C65H126N2O7 — CID 177273428

IUPAC1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCCCCCC(=O)OCC
InChIInChI=1S/C65H126N2O7/c1-8-13-17-21-24-25-29-37-48-60(47-36-28-23-19-15-10-3)58-74-65(71)54-43-33-39-50-61(67(56-44-55-66(6)7)62(68)51-40-30-26-31-41-52-63(69)72-12-5)49-38-32-42-53-64(70)73-57-59(45-34-20-16-11-4)46-35-27-22-18-14-9-2/h59-61H,8-58H2,1-7H3
InChIKeyPWODAKZIKMXGDU-UHFFFAOYSA-N
MW1047.73 g/mol
LogP18.65
Rot. Bonds58

About 1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate

1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate (PubChem CID 177273428) has the molecular formula C65H126N2O7 and a molecular weight of 1047.73 g/mol. Its IUPAC name is 1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate.

Molecular Properties

Compound Name1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate
PubChem CID177273428
Molecular FormulaC65H126N2O7
Molecular Weight1047.73 g/mol
Exact Mass1046.96
IUPAC Name1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCCCCCC(=O)OCC
InChIInChI=1S/C65H126N2O7/c1-8-13-17-21-24-25-29-37-48-60(47-36-28-23-19-15-10-3)58-74-65(71)54-43-33-39-50-61(67(56-44-55-66(6)7)62(68)51-40-30-26-31-41-52-63(69)72-12-5)49-38-32-42-53-64(70)73-57-59(45-34-20-16-11-4)46-35-27-22-18-14-9-2/h59-61H,8-58H2,1-7H3
InChIKeyPWODAKZIKMXGDU-UHFFFAOYSA-N
XLogP18.65
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds58
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.73
LogP ≤ 518.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

bis(2-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
CID 155097973
2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate
CID 169107790
bis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate
CID 154645646
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
2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate
CID 171658874
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
1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate
CID 146326022

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate?
The IUPAC name of 1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate (CID 177273428) is 1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate.
What is the SMILES notation for 1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate?
The canonical SMILES for 1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate is CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCCCCCC(=O)OCC.
What is the InChIKey of 1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate?
The InChIKey is PWODAKZIKMXGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H126N2O7/c1-8-13-17-21-24-25-29-37-48-60(47-36-28-23-19-15-10-3)58-74-65(71)54-43-33-39-50-61(67(56-44-55-66(6)7)62(68)51-40-30-26-31-41-52-63(69)72-12-5)49-38-32-42-53-64(70)73-57-59(45-34-20-16-11-4)46-35-27-22-18-14-9-2/h59-61H,8-58H2,1-7H3.
What are the key properties of 1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate?
1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate has a molecular weight of 1047.73 g/mol, XLogP of 18.65, 58 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate is sourced from PubChem (CID 177273428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).