dodecyl 2-[[3-[5-[4-[bis(2-dodecoxy-2-oxoethyl)amino]-3-hydroxybutyl]nonadecyl-tetradecylamino]-2-hydroxypropyl]amino]acetate

C82H163N3O8 — CID 138548479

IUPACdodecyl 2-[[3-[5-[4-[bis(2-dodecoxy-2-oxoethyl)amino]-3-hydroxybutyl]nonadecyl-tetradecylamino]-2-hydroxypropyl]amino]acetate
SMILESCCCCCCCCCCCCCCC(CCCCN(CCCCCCCCCCCCCC)CC(O)CNCC(=O)OCCCCCCCCCCCC)CCC(O)CN(CC(=O)OCCCCCCCCCCCC)CC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C82H163N3O8/c1-6-11-16-21-26-31-36-38-40-45-50-55-62-77(64-65-78(86)73-85(75-81(89)92-69-60-53-48-43-34-29-24-19-14-9-4)76-82(90)93-70-61-54-49-44-35-30-25-20-15-10-5)63-56-58-67-84(66-57-51-46-41-39-37-32-27-22-17-12-7-2)74-79(87)71-83-72-80(88)91-68-59-52-47-42-33-28-23-18-13-8-3/h77-79,83,86-87H,6-76H2,1-5H3
InChIKeyDUDHSOBWXBVUSE-UHFFFAOYSA-N
MW1319.22 g/mol
LogP22.65
Rot. Bonds79

About dodecyl 2-[[3-[5-[4-[bis(2-dodecoxy-2-oxoethyl)amino]-3-hydroxybutyl]nonadecyl-tetradecylamino]-2-hydroxypropyl]amino]acetate

dodecyl 2-[[3-[5-[4-[bis(2-dodecoxy-2-oxoethyl)amino]-3-hydroxybutyl]nonadecyl-tetradecylamino]-2-hydroxypropyl]amino]acetate (PubChem CID 138548479) has the molecular formula C82H163N3O8 and a molecular weight of 1319.22 g/mol. Its IUPAC name is dodecyl 2-[[3-[5-[4-[bis(2-dodecoxy-2-oxoethyl)amino]-3-hydroxybutyl]nonadecyl-tetradecylamino]-2-hydroxypropyl]amino]acetate.

Molecular Properties

Compound Namedodecyl 2-[[3-[5-[4-[bis(2-dodecoxy-2-oxoethyl)amino]-3-hydroxybutyl]nonadecyl-tetradecylamino]-2-hydroxypropyl]amino]acetate
PubChem CID138548479
Molecular FormulaC82H163N3O8
Molecular Weight1319.22 g/mol
Exact Mass1318.24
IUPAC Namedodecyl 2-[[3-[5-[4-[bis(2-dodecoxy-2-oxoethyl)amino]-3-hydroxybutyl]nonadecyl-tetradecylamino]-2-hydroxypropyl]amino]acetate
SMILESCCCCCCCCCCCCCCC(CCCCN(CCCCCCCCCCCCCC)CC(O)CNCC(=O)OCCCCCCCCCCCC)CCC(O)CN(CC(=O)OCCCCCCCCCCCC)CC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C82H163N3O8/c1-6-11-16-21-26-31-36-38-40-45-50-55-62-77(64-65-78(86)73-85(75-81(89)92-69-60-53-48-43-34-29-24-19-14-9-4)76-82(90)93-70-61-54-49-44-35-30-25-20-15-10-5)63-56-58-67-84(66-57-51-46-41-39-37-32-27-22-17-12-7-2)74-79(87)71-83-72-80(88)91-68-59-52-47-42-33-28-23-18-13-8-3/h77-79,83,86-87H,6-76H2,1-5H3
InChIKeyDUDHSOBWXBVUSE-UHFFFAOYSA-N
XLogP22.65
TPSA137.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds79
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.22
LogP ≤ 522.65
H-Bond Donors ≤ 53
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'}

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Related Compounds

dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
CID 135234095
pentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate
CID 159780960
pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
CID 166813931
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
bis[6-[bis(2-hydroxydecyl)amino]hexyl] 3-hydroxy-3-methylpentanedioate
CID 171814650
3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate
CID 171564238
3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171564266
9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate
CID 171586143
pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
CID 146409419
4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate
CID 171564291
dodecyl 4-[4-[[3-[bis(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]butanoate;dodecyl 4-[(4-dodecoxy-4-oxobutyl)-[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]butanoate;ethane
CID 159054804
4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 168891982

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[[3-[5-[4-[bis(2-dodecoxy-2-oxoethyl)amino]-3-hydroxybutyl]nonadecyl-tetradecylamino]-2-hydroxypropyl]amino]acetate?
The IUPAC name of dodecyl 2-[[3-[5-[4-[bis(2-dodecoxy-2-oxoethyl)amino]-3-hydroxybutyl]nonadecyl-tetradecylamino]-2-hydroxypropyl]amino]acetate (CID 138548479) is dodecyl 2-[[3-[5-[4-[bis(2-dodecoxy-2-oxoethyl)amino]-3-hydroxybutyl]nonadecyl-tetradecylamino]-2-hydroxypropyl]amino]acetate.
What is the SMILES notation for dodecyl 2-[[3-[5-[4-[bis(2-dodecoxy-2-oxoethyl)amino]-3-hydroxybutyl]nonadecyl-tetradecylamino]-2-hydroxypropyl]amino]acetate?
The canonical SMILES for dodecyl 2-[[3-[5-[4-[bis(2-dodecoxy-2-oxoethyl)amino]-3-hydroxybutyl]nonadecyl-tetradecylamino]-2-hydroxypropyl]amino]acetate is CCCCCCCCCCCCCCC(CCCCN(CCCCCCCCCCCCCC)CC(O)CNCC(=O)OCCCCCCCCCCCC)CCC(O)CN(CC(=O)OCCCCCCCCCCCC)CC(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-[[3-[5-[4-[bis(2-dodecoxy-2-oxoethyl)amino]-3-hydroxybutyl]nonadecyl-tetradecylamino]-2-hydroxypropyl]amino]acetate?
The InChIKey is DUDHSOBWXBVUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H163N3O8/c1-6-11-16-21-26-31-36-38-40-45-50-55-62-77(64-65-78(86)73-85(75-81(89)92-69-60-53-48-43-34-29-24-19-14-9-4)76-82(90)93-70-61-54-49-44-35-30-25-20-15-10-5)63-56-58-67-84(66-57-51-46-41-39-37-32-27-22-17-12-7-2)74-79(87)71-83-72-80(88)91-68-59-52-47-42-33-28-23-18-13-8-3/h77-79,83,86-87H,6-76H2,1-5H3.
What are the key properties of dodecyl 2-[[3-[5-[4-[bis(2-dodecoxy-2-oxoethyl)amino]-3-hydroxybutyl]nonadecyl-tetradecylamino]-2-hydroxypropyl]amino]acetate?
dodecyl 2-[[3-[5-[4-[bis(2-dodecoxy-2-oxoethyl)amino]-3-hydroxybutyl]nonadecyl-tetradecylamino]-2-hydroxypropyl]amino]acetate has a molecular weight of 1319.22 g/mol, XLogP of 22.65, 79 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[[3-[5-[4-[bis(2-dodecoxy-2-oxoethyl)amino]-3-hydroxybutyl]nonadecyl-tetradecylamino]-2-hydroxypropyl]amino]acetate is sourced from PubChem (CID 138548479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).