[7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate

C55H109NO5 — CID 170679967

IUPAC[7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate
SMILESCCCCCCCC(CCCCCCC)C(=O)OCCCCCCC(O)(CCCCCCOC(=O)C(CCCCCCC)CCCCCCC)CCCCN(CCC)CCC
InChIInChI=1S/C55H109NO5/c1-7-13-17-21-29-39-51(40-30-22-18-14-8-2)53(57)60-49-37-27-25-33-43-55(59,45-35-36-48-56(46-11-5)47-12-6)44-34-26-28-38-50-61-54(58)52(41-31-23-19-15-9-3)42-32-24-20-16-10-4/h51-52,59H,7-50H2,1-6H3
InChIKeyDAJCFRMKYNKJDW-UHFFFAOYSA-N
MW864.48 g/mol
LogP16.67
Rot. Bonds49

About [7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate

[7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate (PubChem CID 170679967) has the molecular formula C55H109NO5 and a molecular weight of 864.48 g/mol. Its IUPAC name is [7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate.

Molecular Properties

Compound Name[7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate
PubChem CID170679967
Molecular FormulaC55H109NO5
Molecular Weight864.48 g/mol
Exact Mass863.83
IUPAC Name[7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate
SMILESCCCCCCCC(CCCCCCC)C(=O)OCCCCCCC(O)(CCCCCCOC(=O)C(CCCCCCC)CCCCCCC)CCCCN(CCC)CCC
InChIInChI=1S/C55H109NO5/c1-7-13-17-21-29-39-51(40-30-22-18-14-8-2)53(57)60-49-37-27-25-33-43-55(59,45-35-36-48-56(46-11-5)47-12-6)44-34-26-28-38-50-61-54(58)52(41-31-23-19-15-9-3)42-32-24-20-16-10-4/h51-52,59H,7-50H2,1-6H3
InChIKeyDAJCFRMKYNKJDW-UHFFFAOYSA-N
XLogP16.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.48
LogP ≤ 516.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate
CID 170679983
[13-(2-butylhexanoyloxy)-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-butylhexanoate
CID 170679957
[7-[4-[di(propan-2-yl)amino]butyl]-13-(2-hexylnonanoyloxy)-7-hydroxytridecyl] 2-hexyldecanoate
CID 170161963
ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate
CID 176680676
6-[6-(2-hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate
CID 164814048
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate
CID 155719772
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985

Frequently Asked Questions

What is the IUPAC name of [7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate?
The IUPAC name of [7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate (CID 170679967) is [7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate.
What is the SMILES notation for [7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate?
The canonical SMILES for [7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate is CCCCCCCC(CCCCCCC)C(=O)OCCCCCCC(O)(CCCCCCOC(=O)C(CCCCCCC)CCCCCCC)CCCCN(CCC)CCC.
What is the InChIKey of [7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate?
The InChIKey is DAJCFRMKYNKJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H109NO5/c1-7-13-17-21-29-39-51(40-30-22-18-14-8-2)53(57)60-49-37-27-25-33-43-55(59,45-35-36-48-56(46-11-5)47-12-6)44-34-26-28-38-50-61-54(58)52(41-31-23-19-15-9-3)42-32-24-20-16-10-4/h51-52,59H,7-50H2,1-6H3.
What are the key properties of [7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate?
[7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate has a molecular weight of 864.48 g/mol, XLogP of 16.67, 49 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate is sourced from PubChem (CID 170679967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).