3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate

C48H94N2O7 — CID 177370562

IUPAC3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate
SMILESCCCCCCCOC(=O)CCCCC(CCCCCC)OC(=O)OCCCN(CCCOC(=O)C(CCCCCCC)CCCCCCC)CCN(CC)CC
InChIInChI=1S/C48H94N2O7/c1-7-13-17-21-24-32-44(33-25-22-18-14-8-2)47(52)55-42-30-37-50(40-39-49(11-5)12-6)38-31-43-56-48(53)57-45(34-26-20-16-10-4)35-27-28-36-46(51)54-41-29-23-19-15-9-3/h44-45H,7-43H2,1-6H3
InChIKeyMJJDVINVKFUUQL-UHFFFAOYSA-N
MW811.29 g/mol
LogP12.86
Rot. Bonds43

About 3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate

3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate (PubChem CID 177370562) has the molecular formula C48H94N2O7 and a molecular weight of 811.29 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate.

Molecular Properties

Compound Name3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate
PubChem CID177370562
Molecular FormulaC48H94N2O7
Molecular Weight811.29 g/mol
Exact Mass810.71
IUPAC Name3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate
SMILESCCCCCCCOC(=O)CCCCC(CCCCCC)OC(=O)OCCCN(CCCOC(=O)C(CCCCCCC)CCCCCCC)CCN(CC)CC
InChIInChI=1S/C48H94N2O7/c1-7-13-17-21-24-32-44(33-25-22-18-14-8-2)47(52)55-42-30-37-50(40-39-49(11-5)12-6)38-31-43-56-48(53)57-45(34-26-20-16-10-4)35-27-28-36-46(51)54-41-29-23-19-15-9-3/h44-45H,7-43H2,1-6H3
InChIKeyMJJDVINVKFUUQL-UHFFFAOYSA-N
XLogP12.86
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.29
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate with MolForge

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Related Compounds

[3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate
CID 176809066
4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid
CID 118168754
diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate
CID 166099225
nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate
CID 174363755
8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate
CID 176758936
8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate
CID 176758883
10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid
CID 175865053
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 118168762
10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid
CID 175865021
10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid
CID 175960908
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate
CID 167133535

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate?
The IUPAC name of 3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate (CID 177370562) is 3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate.
What is the SMILES notation for 3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate?
The canonical SMILES for 3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate is CCCCCCCOC(=O)CCCCC(CCCCCC)OC(=O)OCCCN(CCCOC(=O)C(CCCCCCC)CCCCCCC)CCN(CC)CC.
What is the InChIKey of 3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate?
The InChIKey is MJJDVINVKFUUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94N2O7/c1-7-13-17-21-24-32-44(33-25-22-18-14-8-2)47(52)55-42-30-37-50(40-39-49(11-5)12-6)38-31-43-56-48(53)57-45(34-26-20-16-10-4)35-27-28-36-46(51)54-41-29-23-19-15-9-3/h44-45H,7-43H2,1-6H3.
What are the key properties of 3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate?
3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate has a molecular weight of 811.29 g/mol, XLogP of 12.86, 43 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate is sourced from PubChem (CID 177370562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).