6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate

C39H76BrNO4 — CID 168955496

IUPAC6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OCCCCCCN(CCCBr)CCCCCCOC(=O)C(CCCC)CCCCCC
InChIInChI=1S/C39H76BrNO4/c1-5-9-13-19-28-36(26-11-7-3)38(42)44-34-23-17-15-21-31-41(33-25-30-40)32-22-16-18-24-35-45-39(43)37(27-12-8-4)29-20-14-10-6-2/h36-37H,5-35H2,1-4H3
InChIKeyDFRNJZWKKPIDAW-UHFFFAOYSA-N
MW702.94 g/mol
LogP11.83
Rot. Bonds35

About 6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate

6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate (PubChem CID 168955496) has the molecular formula C39H76BrNO4 and a molecular weight of 702.94 g/mol. Its IUPAC name is 6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate.

Molecular Properties

Compound Name6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
PubChem CID168955496
Molecular FormulaC39H76BrNO4
Molecular Weight702.94 g/mol
Exact Mass701.50
IUPAC Name6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OCCCCCCN(CCCBr)CCCCCCOC(=O)C(CCCC)CCCCCC
InChIInChI=1S/C39H76BrNO4/c1-5-9-13-19-28-36(26-11-7-3)38(42)44-34-23-17-15-21-31-41(33-25-30-40)32-22-16-18-24-35-45-39(43)37(27-12-8-4)29-20-14-10-6-2/h36-37H,5-35H2,1-4H3
InChIKeyDFRNJZWKKPIDAW-UHFFFAOYSA-N
XLogP11.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.94
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromopentyl 2-octyldecanoate
CID 172946114
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
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-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate
CID 176680676
9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 166047667
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate
CID 170022954

Frequently Asked Questions

What is the IUPAC name of 6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate?
The IUPAC name of 6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate (CID 168955496) is 6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate.
What is the SMILES notation for 6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate?
The canonical SMILES for 6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate is CCCCCCC(CCCC)C(=O)OCCCCCCN(CCCBr)CCCCCCOC(=O)C(CCCC)CCCCCC.
What is the InChIKey of 6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate?
The InChIKey is DFRNJZWKKPIDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76BrNO4/c1-5-9-13-19-28-36(26-11-7-3)38(42)44-34-23-17-15-21-31-41(33-25-30-40)32-22-16-18-24-35-45-39(43)37(27-12-8-4)29-20-14-10-6-2/h36-37H,5-35H2,1-4H3.
What are the key properties of 6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate?
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate has a molecular weight of 702.94 g/mol, XLogP of 11.83, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate is sourced from PubChem (CID 168955496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).