2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate

C46H88BrNO5 — CID 164773476

IUPAC2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)C(=O)CBr
InChIInChI=1S/C46H88BrNO5/c1-5-9-13-17-19-25-33-42(31-23-15-11-7-3)40-52-45(50)35-27-21-29-37-48(44(49)39-47)38-30-22-28-36-46(51)53-41-43(32-24-16-12-8-4)34-26-20-18-14-10-6-2/h42-43H,5-41H2,1-4H3
InChIKeyTYVPBZGGQTZGER-UHFFFAOYSA-N
MW815.12 g/mol
LogP14.09
Rot. Bonds41

About 2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate

2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate (PubChem CID 164773476) has the molecular formula C46H88BrNO5 and a molecular weight of 815.12 g/mol. Its IUPAC name is 2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate.

Molecular Properties

Compound Name2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
PubChem CID164773476
Molecular FormulaC46H88BrNO5
Molecular Weight815.12 g/mol
Exact Mass813.58
IUPAC Name2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)C(=O)CBr
InChIInChI=1S/C46H88BrNO5/c1-5-9-13-17-19-25-33-42(31-23-15-11-7-3)40-52-45(50)35-27-21-29-37-48(44(49)39-47)38-30-22-28-36-46(51)53-41-43(32-24-16-12-8-4)34-26-20-18-14-10-6-2/h42-43H,5-41H2,1-4H3
InChIKeyTYVPBZGGQTZGER-UHFFFAOYSA-N
XLogP14.09
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.12
LogP ≤ 514.09
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

2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate
CID 176570542
2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate
CID 176605629
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-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate
CID 176605624
2-octyldodecyl docosanoate
CID 22623513
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-butyloctyl 8-bromooctanoate
CID 129071902
1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
CID 166055312

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate?
The IUPAC name of 2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate (CID 164773476) is 2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate.
What is the SMILES notation for 2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate?
The canonical SMILES for 2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)C(=O)CBr.
What is the InChIKey of 2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate?
The InChIKey is TYVPBZGGQTZGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H88BrNO5/c1-5-9-13-17-19-25-33-42(31-23-15-11-7-3)40-52-45(50)35-27-21-29-37-48(44(49)39-47)38-30-22-28-36-46(51)53-41-43(32-24-16-12-8-4)34-26-20-18-14-10-6-2/h42-43H,5-41H2,1-4H3.
What are the key properties of 2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate?
2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate has a molecular weight of 815.12 g/mol, XLogP of 14.09, 41 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate is sourced from PubChem (CID 164773476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).