[4-[3-[(dimethylamino)methyl]-5-[4-(1-hydroxyoctoxy)-3-octanoyloxybutoxy]phenoxy]-2-octanoyloxybutyl] octanoate

C49H87NO10 — CID 155027371

IUPAC[4-[3-[(dimethylamino)methyl]-5-[4-(1-hydroxyoctoxy)-3-octanoyloxybutoxy]phenoxy]-2-octanoyloxybutyl] octanoate
SMILESCCCCCCCC(=O)OCC(CCOc1cc(CN(C)C)cc(OCCC(COC(O)CCCCCCC)OC(=O)CCCCCCC)c1)OC(=O)CCCCCCC
InChIInChI=1S/C49H87NO10/c1-7-11-15-19-23-27-46(51)57-39-42(59-48(53)29-25-21-17-13-9-3)31-33-55-44-35-41(38-50(5)6)36-45(37-44)56-34-32-43(60-49(54)30-26-22-18-14-10-4)40-58-47(52)28-24-20-16-12-8-2/h35-37,42-43,46,51H,7-34,38-40H2,1-6H3
InChIKeyPGYFFHBRWMQENT-UHFFFAOYSA-N
MW850.23 g/mol
LogP11.43
Rot. Bonds41

About [4-[3-[(dimethylamino)methyl]-5-[4-(1-hydroxyoctoxy)-3-octanoyloxybutoxy]phenoxy]-2-octanoyloxybutyl] octanoate

[4-[3-[(dimethylamino)methyl]-5-[4-(1-hydroxyoctoxy)-3-octanoyloxybutoxy]phenoxy]-2-octanoyloxybutyl] octanoate (PubChem CID 155027371) has the molecular formula C49H87NO10 and a molecular weight of 850.23 g/mol. Its IUPAC name is [4-[3-[(dimethylamino)methyl]-5-[4-(1-hydroxyoctoxy)-3-octanoyloxybutoxy]phenoxy]-2-octanoyloxybutyl] octanoate.

Molecular Properties

Compound Name[4-[3-[(dimethylamino)methyl]-5-[4-(1-hydroxyoctoxy)-3-octanoyloxybutoxy]phenoxy]-2-octanoyloxybutyl] octanoate
PubChem CID155027371
Molecular FormulaC49H87NO10
Molecular Weight850.23 g/mol
Exact Mass849.63
IUPAC Name[4-[3-[(dimethylamino)methyl]-5-[4-(1-hydroxyoctoxy)-3-octanoyloxybutoxy]phenoxy]-2-octanoyloxybutyl] octanoate
SMILESCCCCCCCC(=O)OCC(CCOc1cc(CN(C)C)cc(OCCC(COC(O)CCCCCCC)OC(=O)CCCCCCC)c1)OC(=O)CCCCCCC
InChIInChI=1S/C49H87NO10/c1-7-11-15-19-23-27-46(51)57-39-42(59-48(53)29-25-21-17-13-9-3)31-33-55-44-35-41(38-50(5)6)36-45(37-44)56-34-32-43(60-49(54)30-26-22-18-14-10-4)40-58-47(52)28-24-20-16-12-8-2/h35-37,42-43,46,51H,7-34,38-40H2,1-6H3
InChIKeyPGYFFHBRWMQENT-UHFFFAOYSA-N
XLogP11.43
TPSA130.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds41
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.23
LogP ≤ 511.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-[3-[(dimethylamino)methyl]-5-[4-(1-hydroxyoctoxy)-3-octanoyloxybutoxy]phenoxy]-2-octanoyloxybutyl] octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[3-[(dimethylamino)methyl]-5-[3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid
CID 175586145
(2R)-3-[2-[3-[(dimethylamino)methyl]-5-[(3S)-3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid
CID 121282331
(2R)-3-[2-[3-[(dimethylamino)methyl]-5-[(3R)-3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid
CID 121282390
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
[3-(4-hydroxy-4-propoxybutanoyl)oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 90120680
[1-decanoyloxy-3-(1-hydroxydecoxy)propan-2-yl] 4-[3-(diethylamino)propoxycarbonyloxy]hexadecanoate
CID 123207882
2-undecanoyloxyhexyl undecanoate
CID 71464932
[6-[3-(dimethylamino)-2-(1-hydroxy-6-oxo-6-pentadecan-7-yloxyhexoxy)propoxy]-6-hydroxyhexyl] 2-hexyldecanoate
CID 175624061
(2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate
CID 134931177
1-O-[3-(dimethylamino)-2-hydroxypropyl] 6-O-hexadecan-7-yl hexanedioate
CID 175624907
2,4,5-tri(dodecanoyloxy)pentyl 11-[3-(dimethylamino)propoxy]dodecanoate
CID 178182803
[(2S)-1-dodecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate
CID 131804520

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(dimethylamino)methyl]-5-[4-(1-hydroxyoctoxy)-3-octanoyloxybutoxy]phenoxy]-2-octanoyloxybutyl] octanoate?
The IUPAC name of [4-[3-[(dimethylamino)methyl]-5-[4-(1-hydroxyoctoxy)-3-octanoyloxybutoxy]phenoxy]-2-octanoyloxybutyl] octanoate (CID 155027371) is [4-[3-[(dimethylamino)methyl]-5-[4-(1-hydroxyoctoxy)-3-octanoyloxybutoxy]phenoxy]-2-octanoyloxybutyl] octanoate.
What is the SMILES notation for [4-[3-[(dimethylamino)methyl]-5-[4-(1-hydroxyoctoxy)-3-octanoyloxybutoxy]phenoxy]-2-octanoyloxybutyl] octanoate?
The canonical SMILES for [4-[3-[(dimethylamino)methyl]-5-[4-(1-hydroxyoctoxy)-3-octanoyloxybutoxy]phenoxy]-2-octanoyloxybutyl] octanoate is CCCCCCCC(=O)OCC(CCOc1cc(CN(C)C)cc(OCCC(COC(O)CCCCCCC)OC(=O)CCCCCCC)c1)OC(=O)CCCCCCC.
What is the InChIKey of [4-[3-[(dimethylamino)methyl]-5-[4-(1-hydroxyoctoxy)-3-octanoyloxybutoxy]phenoxy]-2-octanoyloxybutyl] octanoate?
The InChIKey is PGYFFHBRWMQENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H87NO10/c1-7-11-15-19-23-27-46(51)57-39-42(59-48(53)29-25-21-17-13-9-3)31-33-55-44-35-41(38-50(5)6)36-45(37-44)56-34-32-43(60-49(54)30-26-22-18-14-10-4)40-58-47(52)28-24-20-16-12-8-2/h35-37,42-43,46,51H,7-34,38-40H2,1-6H3.
What are the key properties of [4-[3-[(dimethylamino)methyl]-5-[4-(1-hydroxyoctoxy)-3-octanoyloxybutoxy]phenoxy]-2-octanoyloxybutyl] octanoate?
[4-[3-[(dimethylamino)methyl]-5-[4-(1-hydroxyoctoxy)-3-octanoyloxybutoxy]phenoxy]-2-octanoyloxybutyl] octanoate has a molecular weight of 850.23 g/mol, XLogP of 11.43, 41 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(dimethylamino)methyl]-5-[4-(1-hydroxyoctoxy)-3-octanoyloxybutoxy]phenoxy]-2-octanoyloxybutyl] octanoate is sourced from PubChem (CID 155027371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).