[7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate

C51H101NO5 — CID 170679983

IUPAC[7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate
SMILESCCCCCCCC(CCCCC)C(=O)OCCCCCCC(O)(CCCCCCOC(=O)C(CCCCC)CCCCCCC)CCCCN(CCC)CCC
InChIInChI=1S/C51H101NO5/c1-7-13-17-19-27-37-47(35-25-15-9-3)49(53)56-45-33-23-21-29-39-51(55,41-31-32-44-52(42-11-5)43-12-6)40-30-22-24-34-46-57-50(54)48(36-26-16-10-4)38-28-20-18-14-8-2/h47-48,55H,7-46H2,1-6H3
InChIKeyYKAMKBLRJSLVLB-UHFFFAOYSA-N
MW808.37 g/mol
LogP15.11
Rot. Bonds45

About [7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate

[7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate (PubChem CID 170679983) has the molecular formula C51H101NO5 and a molecular weight of 808.37 g/mol. Its IUPAC name is [7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate.

Molecular Properties

Compound Name[7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate
PubChem CID170679983
Molecular FormulaC51H101NO5
Molecular Weight808.37 g/mol
Exact Mass807.77
IUPAC Name[7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate
SMILESCCCCCCCC(CCCCC)C(=O)OCCCCCCC(O)(CCCCCCOC(=O)C(CCCCC)CCCCCCC)CCCCN(CCC)CCC
InChIInChI=1S/C51H101NO5/c1-7-13-17-19-27-37-47(35-25-15-9-3)49(53)56-45-33-23-21-29-39-51(55,41-31-32-44-52(42-11-5)43-12-6)40-30-22-24-34-46-57-50(54)48(36-26-16-10-4)38-28-20-18-14-8-2/h47-48,55H,7-46H2,1-6H3
InChIKeyYKAMKBLRJSLVLB-UHFFFAOYSA-N
XLogP15.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.37
LogP ≤ 515.11
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]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate
CID 170679967
[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]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate?
The IUPAC name of [7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate (CID 170679983) is [7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate.
What is the SMILES notation for [7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate?
The canonical SMILES for [7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate is CCCCCCCC(CCCCC)C(=O)OCCCCCCC(O)(CCCCCCOC(=O)C(CCCCC)CCCCCCC)CCCCN(CCC)CCC.
What is the InChIKey of [7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate?
The InChIKey is YKAMKBLRJSLVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H101NO5/c1-7-13-17-19-27-37-47(35-25-15-9-3)49(53)56-45-33-23-21-29-39-51(55,41-31-32-44-52(42-11-5)43-12-6)40-30-22-24-34-46-57-50(54)48(36-26-16-10-4)38-28-20-18-14-8-2/h47-48,55H,7-46H2,1-6H3.
What are the key properties of [7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate?
[7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate has a molecular weight of 808.37 g/mol, XLogP of 15.11, 45 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate is sourced from PubChem (CID 170679983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).