3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate

C45H90N2O6S — CID 167181023

IUPAC3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNS(=O)(=O)CC
InChIInChI=1S/C45H90N2O6S/c1-6-11-21-30-43(31-22-12-7-2)35-41-53-45(49)33-24-18-16-20-26-38-47(39-27-36-46-54(50,51)10-5)37-25-19-15-17-23-32-44(48)52-40-34-42(28-13-8-3)29-14-9-4/h42-43,46H,6-41H2,1-5H3
InChIKeyXBXZAPKRXSMPTO-UHFFFAOYSA-N
MW787.29 g/mol
LogP11.94
Rot. Bonds42

About 3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate

3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate (PubChem CID 167181023) has the molecular formula C45H90N2O6S and a molecular weight of 787.29 g/mol. Its IUPAC name is 3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate.

Molecular Properties

Compound Name3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
PubChem CID167181023
Molecular FormulaC45H90N2O6S
Molecular Weight787.29 g/mol
Exact Mass786.65
IUPAC Name3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNS(=O)(=O)CC
InChIInChI=1S/C45H90N2O6S/c1-6-11-21-30-43(31-22-12-7-2)35-41-53-45(49)33-24-18-16-20-26-38-47(39-27-36-46-54(50,51)10-5)37-25-19-15-17-23-32-44(48)52-40-34-42(28-13-8-3)29-14-9-4/h42-43,46H,6-41H2,1-5H3
InChIKeyXBXZAPKRXSMPTO-UHFFFAOYSA-N
XLogP11.94
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.29
LogP ≤ 511.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate with MolForge

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Related Compounds

nonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 126697625
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782
3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 167180905
3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
CID 167181016
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
3-butylheptyl 8-[3-(2-methoxyethylsulfinylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
CID 176570643
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
3-butylheptyl 8-[[8-(3-butylheptoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate;3-butylheptyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-tridecan-7-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate
CID 158834945
4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 176630385
3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate
CID 177226760

Frequently Asked Questions

What is the IUPAC name of 3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate?
The IUPAC name of 3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate (CID 167181023) is 3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate.
What is the SMILES notation for 3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate?
The canonical SMILES for 3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNS(=O)(=O)CC.
What is the InChIKey of 3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate?
The InChIKey is XBXZAPKRXSMPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H90N2O6S/c1-6-11-21-30-43(31-22-12-7-2)35-41-53-45(49)33-24-18-16-20-26-38-47(39-27-36-46-54(50,51)10-5)37-25-19-15-17-23-32-44(48)52-40-34-42(28-13-8-3)29-14-9-4/h42-43,46H,6-41H2,1-5H3.
What are the key properties of 3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate?
3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate has a molecular weight of 787.29 g/mol, XLogP of 11.94, 42 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate is sourced from PubChem (CID 167181023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).