4-pentylnonyl 8-[(4R)-4-[3-(dimethylamino)propanoyloxy]-2-[[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octoxy]methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate

C58H112N2O7 — CID 174305583

IUPAC4-pentylnonyl 8-[(4R)-4-[3-(dimethylamino)propanoyloxy]-2-[[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octoxy]methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate
SMILESCCCCCC(CCCCC)CCCOC(=O)C(C)(C)CCCCCCOCC1C[C@@H](OC(=O)CCN(C)C)CN1CCCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC
InChIInChI=1S/C58H112N2O7/c1-11-15-23-33-50(34-24-16-12-2)37-31-45-65-55(62)57(5,6)40-27-19-21-29-42-60-48-53(67-54(61)39-43-59(9)10)47-52(60)49-64-44-30-22-20-28-41-58(7,8)56(63)66-46-32-38-51(35-25-17-13-3)36-26-18-14-4/h50-53H,11-49H2,1-10H3/t52?,53-/m1/s1
InChIKeyYXZAEEVXRIZPLW-JYYSSWGDSA-N
MW949.54 g/mol
LogP15.09
Rot. Bonds46

About 4-pentylnonyl 8-[(4R)-4-[3-(dimethylamino)propanoyloxy]-2-[[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octoxy]methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate

4-pentylnonyl 8-[(4R)-4-[3-(dimethylamino)propanoyloxy]-2-[[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octoxy]methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate (PubChem CID 174305583) has the molecular formula C58H112N2O7 and a molecular weight of 949.54 g/mol. Its IUPAC name is 4-pentylnonyl 8-[(4R)-4-[3-(dimethylamino)propanoyloxy]-2-[[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octoxy]methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate.

Molecular Properties

Compound Name4-pentylnonyl 8-[(4R)-4-[3-(dimethylamino)propanoyloxy]-2-[[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octoxy]methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate
PubChem CID174305583
Molecular FormulaC58H112N2O7
Molecular Weight949.54 g/mol
Exact Mass948.85
IUPAC Name4-pentylnonyl 8-[(4R)-4-[3-(dimethylamino)propanoyloxy]-2-[[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octoxy]methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate
SMILESCCCCCC(CCCCC)CCCOC(=O)C(C)(C)CCCCCCOCC1C[C@@H](OC(=O)CCN(C)C)CN1CCCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC
InChIInChI=1S/C58H112N2O7/c1-11-15-23-33-50(34-24-16-12-2)37-31-45-65-55(62)57(5,6)40-27-19-21-29-42-60-48-53(67-54(61)39-43-59(9)10)47-52(60)49-64-44-30-22-20-28-41-58(7,8)56(63)66-46-32-38-51(35-25-17-13-3)36-26-18-14-4/h50-53H,11-49H2,1-10H3/t52?,53-/m1/s1
InChIKeyYXZAEEVXRIZPLW-JYYSSWGDSA-N
XLogP15.09
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.54
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-pentylnonyl 8-[(4R)-4-[3-(dimethylamino)propanoyloxy]-2-[[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octoxy]methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate with MolForge

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Related Compounds

4-pentylnonyl 8-[(4S)-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]-4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propanoyloxy]pyrrolidin-1-yl]-2,2-dimethyloctanoate
CID 174313573
[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975982
(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975825
(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975966
4-pentylnonyl 8-[(4S)-4-[4-[5-(dimethylamino)cyclohepten-1-yl]butanoyloxy]-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate
CID 174305854
(7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate
CID 170975991
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-4-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975927
didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321357
dioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321424
bis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321401
(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-[5,5-dimethyl-6-[methyl(tridecan-3-yl)amino]-6-oxohexyl]pyrrolidine-2-carboxylate
CID 171562624
15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate
CID 176756095

Frequently Asked Questions

What is the IUPAC name of 4-pentylnonyl 8-[(4R)-4-[3-(dimethylamino)propanoyloxy]-2-[[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octoxy]methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate?
The IUPAC name of 4-pentylnonyl 8-[(4R)-4-[3-(dimethylamino)propanoyloxy]-2-[[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octoxy]methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate (CID 174305583) is 4-pentylnonyl 8-[(4R)-4-[3-(dimethylamino)propanoyloxy]-2-[[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octoxy]methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate.
What is the SMILES notation for 4-pentylnonyl 8-[(4R)-4-[3-(dimethylamino)propanoyloxy]-2-[[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octoxy]methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate?
The canonical SMILES for 4-pentylnonyl 8-[(4R)-4-[3-(dimethylamino)propanoyloxy]-2-[[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octoxy]methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate is CCCCCC(CCCCC)CCCOC(=O)C(C)(C)CCCCCCOCC1C[C@@H](OC(=O)CCN(C)C)CN1CCCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC.
What is the InChIKey of 4-pentylnonyl 8-[(4R)-4-[3-(dimethylamino)propanoyloxy]-2-[[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octoxy]methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate?
The InChIKey is YXZAEEVXRIZPLW-JYYSSWGDSA-N. The full InChI is InChI=1S/C58H112N2O7/c1-11-15-23-33-50(34-24-16-12-2)37-31-45-65-55(62)57(5,6)40-27-19-21-29-42-60-48-53(67-54(61)39-43-59(9)10)47-52(60)49-64-44-30-22-20-28-41-58(7,8)56(63)66-46-32-38-51(35-25-17-13-3)36-26-18-14-4/h50-53H,11-49H2,1-10H3/t52?,53-/m1/s1.
What are the key properties of 4-pentylnonyl 8-[(4R)-4-[3-(dimethylamino)propanoyloxy]-2-[[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octoxy]methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate?
4-pentylnonyl 8-[(4R)-4-[3-(dimethylamino)propanoyloxy]-2-[[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octoxy]methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate has a molecular weight of 949.54 g/mol, XLogP of 15.09, 46 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylnonyl 8-[(4R)-4-[3-(dimethylamino)propanoyloxy]-2-[[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octoxy]methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate is sourced from PubChem (CID 174305583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).