2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate

C44H88N2O3 — CID 146431090

IUPAC2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate
SMILESCCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(CCCN(C)C)C(=O)C(CC)CCCCC
InChIInChI=1S/C44H88N2O3/c1-8-13-17-19-22-27-34-42(46(38-30-37-45(6)7)44(48)41(12-5)33-25-15-10-3)35-28-23-20-21-24-29-36-43(47)49-39-40(31-16-11-4)32-26-18-14-9-2/h40-42H,8-39H2,1-7H3
InChIKeyIARKCZSSRNEVEE-UHFFFAOYSA-N
MW693.20 g/mol
LogP12.93
Rot. Bonds37

About 2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate

2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate (PubChem CID 146431090) has the molecular formula C44H88N2O3 and a molecular weight of 693.20 g/mol. Its IUPAC name is 2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate.

Molecular Properties

Compound Name2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate
PubChem CID146431090
Molecular FormulaC44H88N2O3
Molecular Weight693.20 g/mol
Exact Mass692.68
IUPAC Name2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate
SMILESCCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(CCCN(C)C)C(=O)C(CC)CCCCC
InChIInChI=1S/C44H88N2O3/c1-8-13-17-19-22-27-34-42(46(38-30-37-45(6)7)44(48)41(12-5)33-25-15-10-3)35-28-23-20-21-24-29-36-43(47)49-39-40(31-16-11-4)32-26-18-14-9-2/h40-42H,8-39H2,1-7H3
InChIKeyIARKCZSSRNEVEE-UHFFFAOYSA-N
XLogP12.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.20
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate
CID 146431089
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
CID 155097973
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-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate
CID 154645646
2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate
CID 169107790
bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate
CID 171658857
bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate
CID 164724530
1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate
CID 171658874
bis(2-butyloctyl) 10-[decyl-[5-(dibutylamino)pentanoyl]amino]nonadecanedioate
CID 154645653
1-O-(2-hexyldecyl) 13-O-(2-hexyloctyl) 7-[5-(dimethylamino)pentyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate
CID 177078520

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate?
The IUPAC name of 2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate (CID 146431090) is 2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate.
What is the SMILES notation for 2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate?
The canonical SMILES for 2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate is CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(CCCN(C)C)C(=O)C(CC)CCCCC.
What is the InChIKey of 2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate?
The InChIKey is IARKCZSSRNEVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88N2O3/c1-8-13-17-19-22-27-34-42(46(38-30-37-45(6)7)44(48)41(12-5)33-25-15-10-3)35-28-23-20-21-24-29-36-43(47)49-39-40(31-16-11-4)32-26-18-14-9-2/h40-42H,8-39H2,1-7H3.
What are the key properties of 2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate?
2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate has a molecular weight of 693.20 g/mol, XLogP of 12.93, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate is sourced from PubChem (CID 146431090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).