7-[2-(dimethylamino)ethylamino]-14-hexyl-12-(2-hexyldecoxycarbonyl)docosanoic acid

C49H98N2O4 — CID 175411573

IUPAC7-[2-(dimethylamino)ethylamino]-14-hexyl-12-(2-hexyldecoxycarbonyl)docosanoic acid
SMILESCCCCCCCCC(CCCCCC)COC(=O)C(CCCCC(CCCCCC(=O)O)NCCN(C)C)CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C49H98N2O4/c1-7-11-15-19-21-26-33-44(32-24-17-13-9-3)42-46(36-30-31-38-47(50-40-41-51(5)6)37-28-23-29-39-48(52)53)49(54)55-43-45(34-25-18-14-10-4)35-27-22-20-16-12-8-2/h44-47,50H,7-43H2,1-6H3,(H,52,53)
InChIKeyYQMOBDIDNYGQBB-UHFFFAOYSA-N
MW779.33 g/mol
LogP14.33
Rot. Bonds44

About 7-[2-(dimethylamino)ethylamino]-14-hexyl-12-(2-hexyldecoxycarbonyl)docosanoic acid

7-[2-(dimethylamino)ethylamino]-14-hexyl-12-(2-hexyldecoxycarbonyl)docosanoic acid (PubChem CID 175411573) has the molecular formula C49H98N2O4 and a molecular weight of 779.33 g/mol. Its IUPAC name is 7-[2-(dimethylamino)ethylamino]-14-hexyl-12-(2-hexyldecoxycarbonyl)docosanoic acid.

Molecular Properties

Compound Name7-[2-(dimethylamino)ethylamino]-14-hexyl-12-(2-hexyldecoxycarbonyl)docosanoic acid
PubChem CID175411573
Molecular FormulaC49H98N2O4
Molecular Weight779.33 g/mol
Exact Mass778.75
IUPAC Name7-[2-(dimethylamino)ethylamino]-14-hexyl-12-(2-hexyldecoxycarbonyl)docosanoic acid
SMILESCCCCCCCCC(CCCCCC)COC(=O)C(CCCCC(CCCCCC(=O)O)NCCN(C)C)CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C49H98N2O4/c1-7-11-15-19-21-26-33-44(32-24-17-13-9-3)42-46(36-30-31-38-47(50-40-41-51(5)6)37-28-23-29-39-48(52)53)49(54)55-43-45(34-25-18-14-10-4)35-27-22-20-16-12-8-2/h44-47,50H,7-43H2,1-6H3,(H,52,53)
InChIKeyYQMOBDIDNYGQBB-UHFFFAOYSA-N
XLogP14.33
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.33
LogP ≤ 514.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate
CID 169107599
2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate
CID 171658653
2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate
CID 169107676
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate
CID 177227224
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930
bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate
CID 146639394
13-(dimethylamino)-11-[2-(dimethylamino)propoxycarbonyl]tetradecanoic acid
CID 88749272
4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid
CID 175117111
7-(dibutylamino)-3-(2-octylhexadecoxycarbonyl)heptanoic acid
CID 160922917
9-(2-hydroxypropoxycarbonyl)heptadecanoic acid
CID 18354793

Frequently Asked Questions

What is the IUPAC name of 7-[2-(dimethylamino)ethylamino]-14-hexyl-12-(2-hexyldecoxycarbonyl)docosanoic acid?
The IUPAC name of 7-[2-(dimethylamino)ethylamino]-14-hexyl-12-(2-hexyldecoxycarbonyl)docosanoic acid (CID 175411573) is 7-[2-(dimethylamino)ethylamino]-14-hexyl-12-(2-hexyldecoxycarbonyl)docosanoic acid.
What is the SMILES notation for 7-[2-(dimethylamino)ethylamino]-14-hexyl-12-(2-hexyldecoxycarbonyl)docosanoic acid?
The canonical SMILES for 7-[2-(dimethylamino)ethylamino]-14-hexyl-12-(2-hexyldecoxycarbonyl)docosanoic acid is CCCCCCCCC(CCCCCC)COC(=O)C(CCCCC(CCCCCC(=O)O)NCCN(C)C)CC(CCCCCC)CCCCCCCC.
What is the InChIKey of 7-[2-(dimethylamino)ethylamino]-14-hexyl-12-(2-hexyldecoxycarbonyl)docosanoic acid?
The InChIKey is YQMOBDIDNYGQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H98N2O4/c1-7-11-15-19-21-26-33-44(32-24-17-13-9-3)42-46(36-30-31-38-47(50-40-41-51(5)6)37-28-23-29-39-48(52)53)49(54)55-43-45(34-25-18-14-10-4)35-27-22-20-16-12-8-2/h44-47,50H,7-43H2,1-6H3,(H,52,53).
What are the key properties of 7-[2-(dimethylamino)ethylamino]-14-hexyl-12-(2-hexyldecoxycarbonyl)docosanoic acid?
7-[2-(dimethylamino)ethylamino]-14-hexyl-12-(2-hexyldecoxycarbonyl)docosanoic acid has a molecular weight of 779.33 g/mol, XLogP of 14.33, 44 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(dimethylamino)ethylamino]-14-hexyl-12-(2-hexyldecoxycarbonyl)docosanoic acid is sourced from PubChem (CID 175411573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).