2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate

C37H72BrNO3 — CID 176570542

IUPAC2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC)C(=O)CCCCCCCCBr
InChIInChI=1S/C37H72BrNO3/c1-4-7-10-13-16-21-28-35(27-20-11-8-5-2)34-42-37(41)30-23-19-26-33-39(32-25-12-9-6-3)36(40)29-22-17-14-15-18-24-31-38/h35H,4-34H2,1-3H3
InChIKeyXINAUUMVTJQJEY-UHFFFAOYSA-N
MW658.89 g/mol
LogP11.96
Rot. Bonds33

About 2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate

2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate (PubChem CID 176570542) has the molecular formula C37H72BrNO3 and a molecular weight of 658.89 g/mol. Its IUPAC name is 2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate.

Molecular Properties

Compound Name2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate
PubChem CID176570542
Molecular FormulaC37H72BrNO3
Molecular Weight658.89 g/mol
Exact Mass657.47
IUPAC Name2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC)C(=O)CCCCCCCCBr
InChIInChI=1S/C37H72BrNO3/c1-4-7-10-13-16-21-28-35(27-20-11-8-5-2)34-42-37(41)30-23-19-26-33-39(32-25-12-9-6-3)36(40)29-22-17-14-15-18-24-31-38/h35H,4-34H2,1-3H3
InChIKeyXINAUUMVTJQJEY-UHFFFAOYSA-N
XLogP11.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.89
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773476
2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate
CID 176605629
2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate
CID 176605624
2-butyloctyl 8-bromooctanoate
CID 129071902
2-hexyldecyl 6-[3-[2-acetyloxyethyl(octanoyl)amino]propyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 142457222
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
2-octyldodecyl docosanoate
CID 22623513
8-bromo-N,N-didecyloctanamide;ethane
CID 168943816
2-hexyldecyl hexadecanoate
CID 3017919
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate?
The IUPAC name of 2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate (CID 176570542) is 2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate.
What is the SMILES notation for 2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate?
The canonical SMILES for 2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC)C(=O)CCCCCCCCBr.
What is the InChIKey of 2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate?
The InChIKey is XINAUUMVTJQJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72BrNO3/c1-4-7-10-13-16-21-28-35(27-20-11-8-5-2)34-42-37(41)30-23-19-26-33-39(32-25-12-9-6-3)36(40)29-22-17-14-15-18-24-31-38/h35H,4-34H2,1-3H3.
What are the key properties of 2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate?
2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate has a molecular weight of 658.89 g/mol, XLogP of 11.96, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate is sourced from PubChem (CID 176570542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).