3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate

C52H100BrNO6 — CID 177226782

IUPAC3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCN(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCCCOC(=O)CCCBr
InChIInChI=1S/C52H100BrNO6/c1-5-9-21-32-48(33-22-10-6-2)39-46-59-50(55)36-25-17-13-15-19-27-42-54(44-29-30-45-58-52(57)38-31-41-53)43-28-20-16-14-18-26-37-51(56)60-47-40-49(34-23-11-7-3)35-24-12-8-4/h48-49H,5-47H2,1-4H3
InChIKeyJPFZADLYVFFMDK-UHFFFAOYSA-N
MW915.28 g/mol
LogP15.67
Rot. Bonds48

About 3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate

3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate (PubChem CID 177226782) has the molecular formula C52H100BrNO6 and a molecular weight of 915.28 g/mol. Its IUPAC name is 3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate.

Molecular Properties

Compound Name3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
PubChem CID177226782
Molecular FormulaC52H100BrNO6
Molecular Weight915.28 g/mol
Exact Mass913.67
IUPAC Name3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCN(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCCCOC(=O)CCCBr
InChIInChI=1S/C52H100BrNO6/c1-5-9-21-32-48(33-22-10-6-2)39-46-59-50(55)36-25-17-13-15-19-27-42-54(44-29-30-45-58-52(57)38-31-41-53)43-28-20-16-14-18-26-37-51(56)60-47-40-49(34-23-11-7-3)35-24-12-8-4/h48-49H,5-47H2,1-4H3
InChIKeyJPFZADLYVFFMDK-UHFFFAOYSA-N
XLogP15.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.28
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate with MolForge

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Related Compounds

hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 168894562
4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 176630385
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate
CID 159081760
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate
CID 176602877
4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate
CID 168891963

Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate?
The IUPAC name of 3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate (CID 177226782) is 3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate.
What is the SMILES notation for 3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate?
The canonical SMILES for 3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCCN(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCCCOC(=O)CCCBr.
What is the InChIKey of 3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate?
The InChIKey is JPFZADLYVFFMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H100BrNO6/c1-5-9-21-32-48(33-22-10-6-2)39-46-59-50(55)36-25-17-13-15-19-27-42-54(44-29-30-45-58-52(57)38-31-41-53)43-28-20-16-14-18-26-37-51(56)60-47-40-49(34-23-11-7-3)35-24-12-8-4/h48-49H,5-47H2,1-4H3.
What are the key properties of 3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate?
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate has a molecular weight of 915.28 g/mol, XLogP of 15.67, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate is sourced from PubChem (CID 177226782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).