3-pentyloctyl 9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctoxy)heptadecanoate

C47H94N2O4 — CID 123666707

IUPAC3-pentyloctyl 9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctoxy)heptadecanoate
SMILESCCCCCC(CCCCC)CCOCCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)CN(C)C
InChIInChI=1S/C47H94N2O4/c1-7-11-22-30-43(31-23-12-8-2)37-40-52-39-29-21-16-15-18-26-34-45(48-46(50)42-49(5)6)35-27-19-17-20-28-36-47(51)53-41-38-44(32-24-13-9-3)33-25-14-10-4/h43-45H,7-42H2,1-6H3,(H,48,50)
InChIKeyCDPGFJDMCHCTEP-UHFFFAOYSA-N
MW751.28 g/mol
LogP13.39
Rot. Bonds42

About 3-pentyloctyl 9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctoxy)heptadecanoate

3-pentyloctyl 9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctoxy)heptadecanoate (PubChem CID 123666707) has the molecular formula C47H94N2O4 and a molecular weight of 751.28 g/mol. Its IUPAC name is 3-pentyloctyl 9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctoxy)heptadecanoate.

Molecular Properties

Compound Name3-pentyloctyl 9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctoxy)heptadecanoate
PubChem CID123666707
Molecular FormulaC47H94N2O4
Molecular Weight751.28 g/mol
Exact Mass750.72
IUPAC Name3-pentyloctyl 9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctoxy)heptadecanoate
SMILESCCCCCC(CCCCC)CCOCCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)CN(C)C
InChIInChI=1S/C47H94N2O4/c1-7-11-22-30-43(31-23-12-8-2)37-40-52-39-29-21-16-15-18-26-34-45(48-46(50)42-49(5)6)35-27-19-17-20-28-36-47(51)53-41-38-44(32-24-13-9-3)33-25-14-10-4/h43-45H,7-42H2,1-6H3,(H,48,50)
InChIKeyCDPGFJDMCHCTEP-UHFFFAOYSA-N
XLogP13.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.28
LogP ≤ 513.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-pentyloctyl 9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctoxy)heptadecanoate with MolForge

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Related Compounds

bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate
CID 118403770
formic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate
CID 144641407
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate
CID 170739582
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
3-hexylnonyl 13-[1-(dimethylamino)tridecan-3-yloxycarbonylamino]octadecanoate
CID 172556956
bis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen
CID 176935630
bis(3-pentyloctyl) 10-[[2-(dimethylamino)acetyl]amino]nonadecanedioate;bis(3-pentyloctyl) 10-[2-(dimethylamino)ethyl]nonadecanedioate;bis(3-pentyloctyl) 10-[[2-[methyl(propan-2-yl)amino]acetyl]amino]nonadecanedioate;[10-[4-(diethylamino)butoxy]-19-(3-pentyloctanoyloxy)nonadecyl] 3-pentyloctanoate;[10-[4-[ethyl(methyl)amino]butoxy]-19-(3-pentyloctanoyloxy)nonadecyl] 3-pentyloctanoate
CID 165103891
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098

Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctoxy)heptadecanoate?
The IUPAC name of 3-pentyloctyl 9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctoxy)heptadecanoate (CID 123666707) is 3-pentyloctyl 9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctoxy)heptadecanoate.
What is the SMILES notation for 3-pentyloctyl 9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctoxy)heptadecanoate?
The canonical SMILES for 3-pentyloctyl 9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctoxy)heptadecanoate is CCCCCC(CCCCC)CCOCCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)CN(C)C.
What is the InChIKey of 3-pentyloctyl 9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctoxy)heptadecanoate?
The InChIKey is CDPGFJDMCHCTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H94N2O4/c1-7-11-22-30-43(31-23-12-8-2)37-40-52-39-29-21-16-15-18-26-34-45(48-46(50)42-49(5)6)35-27-19-17-20-28-36-47(51)53-41-38-44(32-24-13-9-3)33-25-14-10-4/h43-45H,7-42H2,1-6H3,(H,48,50).
What are the key properties of 3-pentyloctyl 9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctoxy)heptadecanoate?
3-pentyloctyl 9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctoxy)heptadecanoate has a molecular weight of 751.28 g/mol, XLogP of 13.39, 42 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctoxy)heptadecanoate is sourced from PubChem (CID 123666707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).