bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate

C63H121N3O4 — CID 165381374

IUPACbis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate
SMILESCCCCCCCCCCCCCCN(CCCn1ccnc1)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C63H121N3O4/c1-6-11-16-19-20-21-22-23-24-29-34-41-53-66(54-42-52-65-55-51-64-58-65)61(47-37-30-25-27-32-39-49-62(67)69-56-59(43-14-9-4)45-35-17-12-7-2)48-38-31-26-28-33-40-50-63(68)70-57-60(44-15-10-5)46-36-18-13-8-3/h51,55,58-61H,6-50,52-54,56-57H2,1-5H3
InChIKeyHFRORVGMMYELAB-UHFFFAOYSA-N
MW984.68 g/mol
LogP19.53
Rot. Bonds56

About bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate

bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate (PubChem CID 165381374) has the molecular formula C63H121N3O4 and a molecular weight of 984.68 g/mol. Its IUPAC name is bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate.

Molecular Properties

Compound Namebis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate
PubChem CID165381374
Molecular FormulaC63H121N3O4
Molecular Weight984.68 g/mol
Exact Mass983.94
IUPAC Namebis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate
SMILESCCCCCCCCCCCCCCN(CCCn1ccnc1)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C63H121N3O4/c1-6-11-16-19-20-21-22-23-24-29-34-41-53-66(54-42-52-65-55-51-64-58-65)61(47-37-30-25-27-32-39-49-62(67)69-56-59(43-14-9-4)45-35-17-12-7-2)48-38-31-26-28-33-40-50-63(68)70-57-60(44-15-10-5)46-36-18-13-8-3/h51,55,58-61H,6-50,52-54,56-57H2,1-5H3
InChIKeyHFRORVGMMYELAB-UHFFFAOYSA-N
XLogP19.53
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds56
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.68
LogP ≤ 519.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate with MolForge

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Related Compounds

ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate
CID 178033511
2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate
CID 171658814
2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate
CID 176660853
2-butyloctyl 20-(2-butyloctoxy)-11-[decyl-[3-(2-methylimidazol-1-yl)propyl]amino]icosanoate
CID 170076295
2-ethylhexyl 3-imidazol-1-ylpropanoate
CID 58526064
7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 167712122
7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate
CID 169079667
6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate
CID 165381343
3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 176869635
bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate
CID 164724530
propyl 8-imidazol-1-yloctanoate
CID 54366798
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322

Frequently Asked Questions

What is the IUPAC name of bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate?
The IUPAC name of bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate (CID 165381374) is bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate.
What is the SMILES notation for bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate?
The canonical SMILES for bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate is CCCCCCCCCCCCCCN(CCCn1ccnc1)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC.
What is the InChIKey of bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate?
The InChIKey is HFRORVGMMYELAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H121N3O4/c1-6-11-16-19-20-21-22-23-24-29-34-41-53-66(54-42-52-65-55-51-64-58-65)61(47-37-30-25-27-32-39-49-62(67)69-56-59(43-14-9-4)45-35-17-12-7-2)48-38-31-26-28-33-40-50-63(68)70-57-60(44-15-10-5)46-36-18-13-8-3/h51,55,58-61H,6-50,52-54,56-57H2,1-5H3.
What are the key properties of bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate?
bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate has a molecular weight of 984.68 g/mol, XLogP of 19.53, 56 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate is sourced from PubChem (CID 165381374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).