3-(dimethylamino)propyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3-butan-2-yl-5-methylbenzoate

C49H90N2O6 — CID 176659222

IUPAC3-(dimethylamino)propyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3-butan-2-yl-5-methylbenzoate
SMILESCCCCCCCCCCCCC(O)CN(CCCC(=O)Oc1c(C)cc(C(=O)OCCCN(C)C)cc1C(C)CC)CC(O)CCCCCCCCCCCC
InChIInChI=1S/C49H90N2O6/c1-8-11-13-15-17-19-21-23-25-27-31-44(52)39-51(40-45(53)32-28-26-24-22-20-18-16-14-12-9-2)35-29-33-47(54)57-48-42(5)37-43(38-46(48)41(4)10-3)49(55)56-36-30-34-50(6)7/h37-38,41,44-45,52-53H,8-36,39-40H2,1-7H3
InChIKeyVURLRQGCHAWCFE-UHFFFAOYSA-N
MW803.27 g/mol
LogP11.95
Rot. Bonds38

About 3-(dimethylamino)propyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3-butan-2-yl-5-methylbenzoate

3-(dimethylamino)propyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3-butan-2-yl-5-methylbenzoate (PubChem CID 176659222) has the molecular formula C49H90N2O6 and a molecular weight of 803.27 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3-butan-2-yl-5-methylbenzoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3-butan-2-yl-5-methylbenzoate
PubChem CID176659222
Molecular FormulaC49H90N2O6
Molecular Weight803.27 g/mol
Exact Mass802.68
IUPAC Name3-(dimethylamino)propyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3-butan-2-yl-5-methylbenzoate
SMILESCCCCCCCCCCCCC(O)CN(CCCC(=O)Oc1c(C)cc(C(=O)OCCCN(C)C)cc1C(C)CC)CC(O)CCCCCCCCCCCC
InChIInChI=1S/C49H90N2O6/c1-8-11-13-15-17-19-21-23-25-27-31-44(52)39-51(40-45(53)32-28-26-24-22-20-18-16-14-12-9-2)35-29-33-47(54)57-48-42(5)37-43(38-46(48)41(4)10-3)49(55)56-36-30-34-50(6)7/h37-38,41,44-45,52-53H,8-36,39-40H2,1-7H3
InChIKeyVURLRQGCHAWCFE-UHFFFAOYSA-N
XLogP11.95
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.27
LogP ≤ 511.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-formyl-2,6-dimethoxyphenyl) 4-[bis(2-hydroxytetradecyl)amino]butanoate;3-methoxy-N,N-dimethylpropan-1-amine
CID 157043257
ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 169005673
[4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] 5-[2-hydroxydecyl(2-methoxydecyl)amino]pentanoate
CID 170181381
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
1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol
CID 86567590
dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate
CID 86082975
heptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate
CID 170028147
2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 153315865
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646
S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
CID 164829099
4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
CID 176659150
pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
CID 158726105

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3-butan-2-yl-5-methylbenzoate?
The IUPAC name of 3-(dimethylamino)propyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3-butan-2-yl-5-methylbenzoate (CID 176659222) is 3-(dimethylamino)propyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3-butan-2-yl-5-methylbenzoate.
What is the SMILES notation for 3-(dimethylamino)propyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3-butan-2-yl-5-methylbenzoate?
The canonical SMILES for 3-(dimethylamino)propyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3-butan-2-yl-5-methylbenzoate is CCCCCCCCCCCCC(O)CN(CCCC(=O)Oc1c(C)cc(C(=O)OCCCN(C)C)cc1C(C)CC)CC(O)CCCCCCCCCCCC.
What is the InChIKey of 3-(dimethylamino)propyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3-butan-2-yl-5-methylbenzoate?
The InChIKey is VURLRQGCHAWCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H90N2O6/c1-8-11-13-15-17-19-21-23-25-27-31-44(52)39-51(40-45(53)32-28-26-24-22-20-18-16-14-12-9-2)35-29-33-47(54)57-48-42(5)37-43(38-46(48)41(4)10-3)49(55)56-36-30-34-50(6)7/h37-38,41,44-45,52-53H,8-36,39-40H2,1-7H3.
What are the key properties of 3-(dimethylamino)propyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3-butan-2-yl-5-methylbenzoate?
3-(dimethylamino)propyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3-butan-2-yl-5-methylbenzoate has a molecular weight of 803.27 g/mol, XLogP of 11.95, 38 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3-butan-2-yl-5-methylbenzoate is sourced from PubChem (CID 176659222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).