(4-formyl-2,6-dimethoxyphenyl) 4-[bis(2-hydroxytetradecyl)amino]butanoate;3-methoxy-N,N-dimethylpropan-1-amine

C47H88N2O8 — CID 157043257

IUPAC(4-formyl-2,6-dimethoxyphenyl) 4-[bis(2-hydroxytetradecyl)amino]butanoate;3-methoxy-N,N-dimethylpropan-1-amine
SMILESCCCCCCCCCCCCC(O)CN(CCCC(=O)Oc1c(OC)cc(C=O)cc1OC)CC(O)CCCCCCCCCCCC.COCCCN(C)C
InChIInChI=1S/C41H73NO7.C6H15NO/c1-5-7-9-11-13-15-17-19-21-23-26-36(44)32-42(33-37(45)27-24-22-20-18-16-14-12-10-8-6-2)29-25-28-40(46)49-41-38(47-3)30-35(34-43)31-39(41)48-4;1-7(2)5-4-6-8-3/h30-31,34,36-37,44-45H,5-29,32-33H2,1-4H3;4-6H2,1-3H3
InChIKeyOOACPIXVPQJIRH-UHFFFAOYSA-N
MW809.23 g/mol
LogP10.43
Rot. Bonds38

About (4-formyl-2,6-dimethoxyphenyl) 4-[bis(2-hydroxytetradecyl)amino]butanoate;3-methoxy-N,N-dimethylpropan-1-amine

(4-formyl-2,6-dimethoxyphenyl) 4-[bis(2-hydroxytetradecyl)amino]butanoate;3-methoxy-N,N-dimethylpropan-1-amine (PubChem CID 157043257) has the molecular formula C47H88N2O8 and a molecular weight of 809.23 g/mol. Its IUPAC name is (4-formyl-2,6-dimethoxyphenyl) 4-[bis(2-hydroxytetradecyl)amino]butanoate;3-methoxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(4-formyl-2,6-dimethoxyphenyl) 4-[bis(2-hydroxytetradecyl)amino]butanoate;3-methoxy-N,N-dimethylpropan-1-amine
PubChem CID157043257
Molecular FormulaC47H88N2O8
Molecular Weight809.23 g/mol
Exact Mass808.65
IUPAC Name(4-formyl-2,6-dimethoxyphenyl) 4-[bis(2-hydroxytetradecyl)amino]butanoate;3-methoxy-N,N-dimethylpropan-1-amine
SMILESCCCCCCCCCCCCC(O)CN(CCCC(=O)Oc1c(OC)cc(C=O)cc1OC)CC(O)CCCCCCCCCCCC.COCCCN(C)C
InChIInChI=1S/C41H73NO7.C6H15NO/c1-5-7-9-11-13-15-17-19-21-23-26-36(44)32-42(33-37(45)27-24-22-20-18-16-14-12-10-8-6-2)29-25-28-40(46)49-41-38(47-3)30-35(34-43)31-39(41)48-4;1-7(2)5-4-6-8-3/h30-31,34,36-37,44-45H,5-29,32-33H2,1-4H3;4-6H2,1-3H3
InChIKeyOOACPIXVPQJIRH-UHFFFAOYSA-N
XLogP10.43
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.23
LogP ≤ 510.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] 5-[2-hydroxydecyl(2-methoxydecyl)amino]pentanoate
CID 170181381
3-(dimethylamino)propyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3-butan-2-yl-5-methylbenzoate
CID 176659222
ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 169005673
1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol
CID 86567590
4-O-[4-[3-(dimethylamino)propoxycarbonyl]-2,6-dimethoxyphenyl] 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethyl] butanedioate
CID 178080949
4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
CID 176659150
2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 153315865
1-[3-[[3,5-bis[3-[bis(2-hydroxydodecyl)amino]propoxymethyl]phenyl]methoxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171658636
S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
CID 164829099
S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
CID 164829135
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
heptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate
CID 170028147

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2,6-dimethoxyphenyl) 4-[bis(2-hydroxytetradecyl)amino]butanoate;3-methoxy-N,N-dimethylpropan-1-amine?
The IUPAC name of (4-formyl-2,6-dimethoxyphenyl) 4-[bis(2-hydroxytetradecyl)amino]butanoate;3-methoxy-N,N-dimethylpropan-1-amine (CID 157043257) is (4-formyl-2,6-dimethoxyphenyl) 4-[bis(2-hydroxytetradecyl)amino]butanoate;3-methoxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (4-formyl-2,6-dimethoxyphenyl) 4-[bis(2-hydroxytetradecyl)amino]butanoate;3-methoxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for (4-formyl-2,6-dimethoxyphenyl) 4-[bis(2-hydroxytetradecyl)amino]butanoate;3-methoxy-N,N-dimethylpropan-1-amine is CCCCCCCCCCCCC(O)CN(CCCC(=O)Oc1c(OC)cc(C=O)cc1OC)CC(O)CCCCCCCCCCCC.COCCCN(C)C.
What is the InChIKey of (4-formyl-2,6-dimethoxyphenyl) 4-[bis(2-hydroxytetradecyl)amino]butanoate;3-methoxy-N,N-dimethylpropan-1-amine?
The InChIKey is OOACPIXVPQJIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H73NO7.C6H15NO/c1-5-7-9-11-13-15-17-19-21-23-26-36(44)32-42(33-37(45)27-24-22-20-18-16-14-12-10-8-6-2)29-25-28-40(46)49-41-38(47-3)30-35(34-43)31-39(41)48-4;1-7(2)5-4-6-8-3/h30-31,34,36-37,44-45H,5-29,32-33H2,1-4H3;4-6H2,1-3H3.
What are the key properties of (4-formyl-2,6-dimethoxyphenyl) 4-[bis(2-hydroxytetradecyl)amino]butanoate;3-methoxy-N,N-dimethylpropan-1-amine?
(4-formyl-2,6-dimethoxyphenyl) 4-[bis(2-hydroxytetradecyl)amino]butanoate;3-methoxy-N,N-dimethylpropan-1-amine has a molecular weight of 809.23 g/mol, XLogP of 10.43, 38 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2,6-dimethoxyphenyl) 4-[bis(2-hydroxytetradecyl)amino]butanoate;3-methoxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 157043257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).