[8-[2-[3-(dimethylamino)propyl-(ethylcarbamoyl)amino]-2-oxoethyl]-15-(2-hexyldecanoyloxy)pentadecyl] 2-hexyldecanoate

C57H111N3O6 — CID 177188906

IUPAC[8-[2-[3-(dimethylamino)propyl-(ethylcarbamoyl)amino]-2-oxoethyl]-15-(2-hexyldecanoyloxy)pentadecyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCC(CCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CC(=O)N(CCCN(C)C)C(=O)NCC
InChIInChI=1S/C57H111N3O6/c1-8-13-17-21-27-35-44-52(42-33-19-15-10-3)55(62)65-48-37-29-23-25-31-40-51(50-54(61)60(57(64)58-12-5)47-39-46-59(6)7)41-32-26-24-30-38-49-66-56(63)53(43-34-20-16-11-4)45-36-28-22-18-14-9-2/h51-53H,8-50H2,1-7H3,(H,58,64)
InChIKeyYFJGMCZMUFMTLA-UHFFFAOYSA-N
MW934.53 g/mol
LogP15.94
Rot. Bonds49

About [8-[2-[3-(dimethylamino)propyl-(ethylcarbamoyl)amino]-2-oxoethyl]-15-(2-hexyldecanoyloxy)pentadecyl] 2-hexyldecanoate

[8-[2-[3-(dimethylamino)propyl-(ethylcarbamoyl)amino]-2-oxoethyl]-15-(2-hexyldecanoyloxy)pentadecyl] 2-hexyldecanoate (PubChem CID 177188906) has the molecular formula C57H111N3O6 and a molecular weight of 934.53 g/mol. Its IUPAC name is [8-[2-[3-(dimethylamino)propyl-(ethylcarbamoyl)amino]-2-oxoethyl]-15-(2-hexyldecanoyloxy)pentadecyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[8-[2-[3-(dimethylamino)propyl-(ethylcarbamoyl)amino]-2-oxoethyl]-15-(2-hexyldecanoyloxy)pentadecyl] 2-hexyldecanoate
PubChem CID177188906
Molecular FormulaC57H111N3O6
Molecular Weight934.53 g/mol
Exact Mass933.85
IUPAC Name[8-[2-[3-(dimethylamino)propyl-(ethylcarbamoyl)amino]-2-oxoethyl]-15-(2-hexyldecanoyloxy)pentadecyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCC(CCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CC(=O)N(CCCN(C)C)C(=O)NCC
InChIInChI=1S/C57H111N3O6/c1-8-13-17-21-27-35-44-52(42-33-19-15-10-3)55(62)65-48-37-29-23-25-31-40-51(50-54(61)60(57(64)58-12-5)47-39-46-59(6)7)41-32-26-24-30-38-49-66-56(63)53(43-34-20-16-11-4)45-36-28-22-18-14-9-2/h51-53H,8-50H2,1-7H3,(H,58,64)
InChIKeyYFJGMCZMUFMTLA-UHFFFAOYSA-N
XLogP15.94
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds49
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.53
LogP ≤ 515.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [8-[2-[3-(dimethylamino)propyl-(ethylcarbamoyl)amino]-2-oxoethyl]-15-(2-hexyldecanoyloxy)pentadecyl] 2-hexyldecanoate with MolForge

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Related Compounds

3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate
CID 118403754
3-(dimethylamino)propyl 2-butyloctanoate
CID 139372197
3-(dimethylamino)propyl 2-butylheptanoate
CID 90858053
[10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate
CID 164934108
9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 134498199
[5-[3-[4-(dimethylamino)butanoylamino]propylamino]-5-oxopentyl] 2-hexyldecanoate
CID 170643425
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
hexadecyl 2-hexylicosanoate
CID 87088758
undecyl 2-heptyltridecanoate
CID 174740301

Frequently Asked Questions

What is the IUPAC name of [8-[2-[3-(dimethylamino)propyl-(ethylcarbamoyl)amino]-2-oxoethyl]-15-(2-hexyldecanoyloxy)pentadecyl] 2-hexyldecanoate?
The IUPAC name of [8-[2-[3-(dimethylamino)propyl-(ethylcarbamoyl)amino]-2-oxoethyl]-15-(2-hexyldecanoyloxy)pentadecyl] 2-hexyldecanoate (CID 177188906) is [8-[2-[3-(dimethylamino)propyl-(ethylcarbamoyl)amino]-2-oxoethyl]-15-(2-hexyldecanoyloxy)pentadecyl] 2-hexyldecanoate.
What is the SMILES notation for [8-[2-[3-(dimethylamino)propyl-(ethylcarbamoyl)amino]-2-oxoethyl]-15-(2-hexyldecanoyloxy)pentadecyl] 2-hexyldecanoate?
The canonical SMILES for [8-[2-[3-(dimethylamino)propyl-(ethylcarbamoyl)amino]-2-oxoethyl]-15-(2-hexyldecanoyloxy)pentadecyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCCC(CCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CC(=O)N(CCCN(C)C)C(=O)NCC.
What is the InChIKey of [8-[2-[3-(dimethylamino)propyl-(ethylcarbamoyl)amino]-2-oxoethyl]-15-(2-hexyldecanoyloxy)pentadecyl] 2-hexyldecanoate?
The InChIKey is YFJGMCZMUFMTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H111N3O6/c1-8-13-17-21-27-35-44-52(42-33-19-15-10-3)55(62)65-48-37-29-23-25-31-40-51(50-54(61)60(57(64)58-12-5)47-39-46-59(6)7)41-32-26-24-30-38-49-66-56(63)53(43-34-20-16-11-4)45-36-28-22-18-14-9-2/h51-53H,8-50H2,1-7H3,(H,58,64).
What are the key properties of [8-[2-[3-(dimethylamino)propyl-(ethylcarbamoyl)amino]-2-oxoethyl]-15-(2-hexyldecanoyloxy)pentadecyl] 2-hexyldecanoate?
[8-[2-[3-(dimethylamino)propyl-(ethylcarbamoyl)amino]-2-oxoethyl]-15-(2-hexyldecanoyloxy)pentadecyl] 2-hexyldecanoate has a molecular weight of 934.53 g/mol, XLogP of 15.94, 49 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-[3-(dimethylamino)propyl-(ethylcarbamoyl)amino]-2-oxoethyl]-15-(2-hexyldecanoyloxy)pentadecyl] 2-hexyldecanoate is sourced from PubChem (CID 177188906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).