2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate

C68H133N3O6 — CID 176605629

IUPAC2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC)C(=O)CCCCCCCN(C)CCC(=O)N(CCCCCC)CCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C68H133N3O6/c1-8-14-20-26-29-37-49-63(47-35-22-16-10-3)61-76-67(74)52-40-33-45-58-70(56-43-24-18-12-5)65(72)51-39-31-28-32-42-55-69(7)60-54-66(73)71(57-44-25-19-13-6)59-46-34-41-53-68(75)77-62-64(48-36-23-17-11-4)50-38-30-27-21-15-9-2/h63-64H,8-62H2,1-7H3
InChIKeyJQLZEBZHOTYDTG-UHFFFAOYSA-N
MW1088.83 g/mol
LogP19.35
Rot. Bonds61

About 2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate

2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate (PubChem CID 176605629) has the molecular formula C68H133N3O6 and a molecular weight of 1088.83 g/mol. Its IUPAC name is 2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate.

Molecular Properties

Compound Name2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate
PubChem CID176605629
Molecular FormulaC68H133N3O6
Molecular Weight1088.83 g/mol
Exact Mass1088.02
IUPAC Name2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC)C(=O)CCCCCCCN(C)CCC(=O)N(CCCCCC)CCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C68H133N3O6/c1-8-14-20-26-29-37-49-63(47-35-22-16-10-3)61-76-67(74)52-40-33-45-58-70(56-43-24-18-12-5)65(72)51-39-31-28-32-42-55-69(7)60-54-66(73)71(57-44-25-19-13-6)59-46-34-41-53-68(75)77-62-64(48-36-23-17-11-4)50-38-30-27-21-15-9-2/h63-64H,8-62H2,1-7H3
InChIKeyJQLZEBZHOTYDTG-UHFFFAOYSA-N
XLogP19.35
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds61
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.83
LogP ≤ 519.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate
CID 176605624
2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate
CID 176570542
2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773476
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
bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate
CID 164724530
2-hexyldecyl hexadecanoate
CID 3017919
2-octyldodecyl docosanoate
CID 22623513
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-methylpropyl 6-(dihexylamino)-6-oxohexanoate
CID 91705306

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate?
The IUPAC name of 2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate (CID 176605629) is 2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate.
What is the SMILES notation for 2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate?
The canonical SMILES for 2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC)C(=O)CCCCCCCN(C)CCC(=O)N(CCCCCC)CCCCCC(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate?
The InChIKey is JQLZEBZHOTYDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H133N3O6/c1-8-14-20-26-29-37-49-63(47-35-22-16-10-3)61-76-67(74)52-40-33-45-58-70(56-43-24-18-12-5)65(72)51-39-31-28-32-42-55-69(7)60-54-66(73)71(57-44-25-19-13-6)59-46-34-41-53-68(75)77-62-64(48-36-23-17-11-4)50-38-30-27-21-15-9-2/h63-64H,8-62H2,1-7H3.
What are the key properties of 2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate?
2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate has a molecular weight of 1088.83 g/mol, XLogP of 19.35, 61 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate is sourced from PubChem (CID 176605629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).