3-hexylnonyl 13-[1-(dimethylamino)tridecan-3-yloxycarbonylamino]octadecanoate

C49H98N2O4 — CID 172556956

IUPAC3-hexylnonyl 13-[1-(dimethylamino)tridecan-3-yloxycarbonylamino]octadecanoate
SMILESCCCCCCCCCCC(CCN(C)C)OC(=O)NC(CCCCC)CCCCCCCCCCCC(=O)OCCC(CCCCCC)CCCCCC
InChIInChI=1S/C49H98N2O4/c1-7-11-15-18-19-24-27-33-39-47(41-43-51(5)6)55-49(53)50-46(37-29-14-10-4)38-32-26-23-21-20-22-25-28-34-40-48(52)54-44-42-45(35-30-16-12-8-2)36-31-17-13-9-3/h45-47H,7-44H2,1-6H3,(H,50,53)
InChIKeyUFNQONWDRYMGGP-UHFFFAOYSA-N
MW779.33 g/mol
LogP15.29
Rot. Bonds43

About 3-hexylnonyl 13-[1-(dimethylamino)tridecan-3-yloxycarbonylamino]octadecanoate

3-hexylnonyl 13-[1-(dimethylamino)tridecan-3-yloxycarbonylamino]octadecanoate (PubChem CID 172556956) has the molecular formula C49H98N2O4 and a molecular weight of 779.33 g/mol. Its IUPAC name is 3-hexylnonyl 13-[1-(dimethylamino)tridecan-3-yloxycarbonylamino]octadecanoate.

Molecular Properties

Compound Name3-hexylnonyl 13-[1-(dimethylamino)tridecan-3-yloxycarbonylamino]octadecanoate
PubChem CID172556956
Molecular FormulaC49H98N2O4
Molecular Weight779.33 g/mol
Exact Mass778.75
IUPAC Name3-hexylnonyl 13-[1-(dimethylamino)tridecan-3-yloxycarbonylamino]octadecanoate
SMILESCCCCCCCCCCC(CCN(C)C)OC(=O)NC(CCCCC)CCCCCCCCCCCC(=O)OCCC(CCCCCC)CCCCCC
InChIInChI=1S/C49H98N2O4/c1-7-11-15-18-19-24-27-33-39-47(41-43-51(5)6)55-49(53)50-46(37-29-14-10-4)38-32-26-23-21-20-22-25-28-34-40-48(52)54-44-42-45(35-30-16-12-8-2)36-31-17-13-9-3/h45-47H,7-44H2,1-6H3,(H,50,53)
InChIKeyUFNQONWDRYMGGP-UHFFFAOYSA-N
XLogP15.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds43
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.33
LogP ≤ 515.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate
CID 118403770
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
formic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate
CID 144641407
3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate
CID 170739582
3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 171659227
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
CID 167133559
1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 176573306
bis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen
CID 176935630
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035

Frequently Asked Questions

What is the IUPAC name of 3-hexylnonyl 13-[1-(dimethylamino)tridecan-3-yloxycarbonylamino]octadecanoate?
The IUPAC name of 3-hexylnonyl 13-[1-(dimethylamino)tridecan-3-yloxycarbonylamino]octadecanoate (CID 172556956) is 3-hexylnonyl 13-[1-(dimethylamino)tridecan-3-yloxycarbonylamino]octadecanoate.
What is the SMILES notation for 3-hexylnonyl 13-[1-(dimethylamino)tridecan-3-yloxycarbonylamino]octadecanoate?
The canonical SMILES for 3-hexylnonyl 13-[1-(dimethylamino)tridecan-3-yloxycarbonylamino]octadecanoate is CCCCCCCCCCC(CCN(C)C)OC(=O)NC(CCCCC)CCCCCCCCCCCC(=O)OCCC(CCCCCC)CCCCCC.
What is the InChIKey of 3-hexylnonyl 13-[1-(dimethylamino)tridecan-3-yloxycarbonylamino]octadecanoate?
The InChIKey is UFNQONWDRYMGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H98N2O4/c1-7-11-15-18-19-24-27-33-39-47(41-43-51(5)6)55-49(53)50-46(37-29-14-10-4)38-32-26-23-21-20-22-25-28-34-40-48(52)54-44-42-45(35-30-16-12-8-2)36-31-17-13-9-3/h45-47H,7-44H2,1-6H3,(H,50,53).
What are the key properties of 3-hexylnonyl 13-[1-(dimethylamino)tridecan-3-yloxycarbonylamino]octadecanoate?
3-hexylnonyl 13-[1-(dimethylamino)tridecan-3-yloxycarbonylamino]octadecanoate has a molecular weight of 779.33 g/mol, XLogP of 15.29, 43 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylnonyl 13-[1-(dimethylamino)tridecan-3-yloxycarbonylamino]octadecanoate is sourced from PubChem (CID 172556956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).