2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate

C52H99N3O4 — CID 171658814

IUPAC2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate
SMILESCCCCCCCCC(CCCC)COC(=O)C(C)CCCCCCN(CCCCCCC(C)C(=O)OCC(CCCC)CCCCCCCC)CCCn1ccnc1
InChIInChI=1S/C52H99N3O4/c1-7-11-15-17-19-27-36-49(34-13-9-3)44-58-51(56)47(5)32-25-21-23-29-39-54(41-31-42-55-43-38-53-46-55)40-30-24-22-26-33-48(6)52(57)59-45-50(35-14-10-4)37-28-20-18-16-12-8-2/h38,43,46-50H,7-37,39-42,44-45H2,1-6H3
InChIKeyCFFQZRUGTCJOLI-UHFFFAOYSA-N
MW830.38 g/mol
LogP14.95
Rot. Bonds44

About 2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate

2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate (PubChem CID 171658814) has the molecular formula C52H99N3O4 and a molecular weight of 830.38 g/mol. Its IUPAC name is 2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate.

Molecular Properties

Compound Name2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate
PubChem CID171658814
Molecular FormulaC52H99N3O4
Molecular Weight830.38 g/mol
Exact Mass829.76
IUPAC Name2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate
SMILESCCCCCCCCC(CCCC)COC(=O)C(C)CCCCCCN(CCCCCCC(C)C(=O)OCC(CCCC)CCCCCCCC)CCCn1ccnc1
InChIInChI=1S/C52H99N3O4/c1-7-11-15-17-19-27-36-49(34-13-9-3)44-58-51(56)47(5)32-25-21-23-29-39-54(41-31-42-55-43-38-53-46-55)40-30-24-22-26-33-48(6)52(57)59-45-50(35-14-10-4)37-28-20-18-16-12-8-2/h38,43,46-50H,7-37,39-42,44-45H2,1-6H3
InChIKeyCFFQZRUGTCJOLI-UHFFFAOYSA-N
XLogP14.95
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.38
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate with MolForge

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Related Compounds

2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate
CID 176660853
bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate
CID 165381374
ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate
CID 70551374
ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate
CID 178033511
6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate
CID 165381343
7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate
CID 169079667
7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 167712122
N-(8-heptadecan-9-yloxyoctyl)-N-(3-imidazol-1-ylpropyl)nonan-1-amine
CID 146179962
6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate
CID 156751259
3-[3-imidazol-1-ylpropyl(pentyl)amino]propanoic acid
CID 82328294
N,N-didecyl-10-[[10-(didecylamino)-10-oxodecyl]-(3-imidazol-1-ylpropyl)amino]decanamide
CID 168943789
heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate
CID 176870457

Frequently Asked Questions

What is the IUPAC name of 2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate?
The IUPAC name of 2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate (CID 171658814) is 2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate.
What is the SMILES notation for 2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate?
The canonical SMILES for 2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate is CCCCCCCCC(CCCC)COC(=O)C(C)CCCCCCN(CCCCCCC(C)C(=O)OCC(CCCC)CCCCCCCC)CCCn1ccnc1.
What is the InChIKey of 2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate?
The InChIKey is CFFQZRUGTCJOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H99N3O4/c1-7-11-15-17-19-27-36-49(34-13-9-3)44-58-51(56)47(5)32-25-21-23-29-39-54(41-31-42-55-43-38-53-46-55)40-30-24-22-26-33-48(6)52(57)59-45-50(35-14-10-4)37-28-20-18-16-12-8-2/h38,43,46-50H,7-37,39-42,44-45H2,1-6H3.
What are the key properties of 2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate?
2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate has a molecular weight of 830.38 g/mol, XLogP of 14.95, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate is sourced from PubChem (CID 171658814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).