2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate

C67H131N3O6 — CID 176605624

IUPAC2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCN(CCCCCC)C(=O)CCCCCCCN(C)CCCCCCCC(=O)N(CCCCCC)CCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C67H131N3O6/c1-8-14-20-26-30-38-48-62(46-36-22-16-10-3)60-75-66(73)52-58-69(56-44-24-18-12-5)64(71)50-40-32-28-34-42-54-68(7)55-43-35-29-33-41-51-65(72)70(57-45-25-19-13-6)59-53-67(74)76-61-63(47-37-23-17-11-4)49-39-31-27-21-15-9-2/h62-63H,8-61H2,1-7H3
InChIKeySJGGFYNERGCQAX-UHFFFAOYSA-N
MW1074.80 g/mol
LogP18.96
Rot. Bonds60

About 2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate

2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate (PubChem CID 176605624) has the molecular formula C67H131N3O6 and a molecular weight of 1074.80 g/mol. Its IUPAC name is 2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate.

Molecular Properties

Compound Name2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate
PubChem CID176605624
Molecular FormulaC67H131N3O6
Molecular Weight1074.80 g/mol
Exact Mass1074.00
IUPAC Name2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCN(CCCCCC)C(=O)CCCCCCCN(C)CCCCCCCC(=O)N(CCCCCC)CCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C67H131N3O6/c1-8-14-20-26-30-38-48-62(46-36-22-16-10-3)60-75-66(73)52-58-69(56-44-24-18-12-5)64(71)50-40-32-28-34-42-54-68(7)55-43-35-29-33-41-51-65(72)70(57-45-25-19-13-6)59-53-67(74)76-61-63(47-37-23-17-11-4)49-39-31-27-21-15-9-2/h62-63H,8-61H2,1-7H3
InChIKeySJGGFYNERGCQAX-UHFFFAOYSA-N
XLogP18.96
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds60
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.80
LogP ≤ 518.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate with MolForge

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Related Compounds

2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate
CID 176605629
2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate
CID 176570542
2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773476
3-[3-[2-(dimethylamino)ethyl-methylamino]propanoyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]propyl 2-hexyldecanoate
CID 171073931
2-hexyldecyl 6-[3-[2-acetyloxyethyl(octanoyl)amino]propyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 142457222
bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate
CID 164724530
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-octyldodecyl docosanoate
CID 22623513

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate?
The IUPAC name of 2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate (CID 176605624) is 2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate.
What is the SMILES notation for 2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate?
The canonical SMILES for 2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate is CCCCCCCCC(CCCCCC)COC(=O)CCN(CCCCCC)C(=O)CCCCCCCN(C)CCCCCCCC(=O)N(CCCCCC)CCC(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate?
The InChIKey is SJGGFYNERGCQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H131N3O6/c1-8-14-20-26-30-38-48-62(46-36-22-16-10-3)60-75-66(73)52-58-69(56-44-24-18-12-5)64(71)50-40-32-28-34-42-54-68(7)55-43-35-29-33-41-51-65(72)70(57-45-25-19-13-6)59-53-67(74)76-61-63(47-37-23-17-11-4)49-39-31-27-21-15-9-2/h62-63H,8-61H2,1-7H3.
What are the key properties of 2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate?
2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate has a molecular weight of 1074.80 g/mol, XLogP of 18.96, 60 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate is sourced from PubChem (CID 176605624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).