[6-[3-(dimethylamino)-2-(1-hydroxy-6-oxo-6-pentadecan-7-yloxyhexoxy)propoxy]-6-hydroxyhexyl] 2-hexyldecanoate

C48H95NO8 — CID 175624061

IUPAC[6-[3-(dimethylamino)-2-(1-hydroxy-6-oxo-6-pentadecan-7-yloxyhexoxy)propoxy]-6-hydroxyhexyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)OC(=O)CCCCC(O)OC(COC(O)CCCCCOC(=O)C(CCCCCC)CCCCCCCC)CN(C)C
InChIInChI=1S/C48H95NO8/c1-7-11-15-19-21-25-33-42(32-24-17-13-9-3)48(53)54-39-31-23-28-36-45(50)55-41-44(40-49(5)6)57-47(52)38-30-29-37-46(51)56-43(34-26-18-14-10-4)35-27-22-20-16-12-8-2/h42-45,47,50,52H,7-41H2,1-6H3
InChIKeyMZGPDYPQFBOPIZ-UHFFFAOYSA-N
MW814.29 g/mol
LogP12.22
Rot. Bonds44

About [6-[3-(dimethylamino)-2-(1-hydroxy-6-oxo-6-pentadecan-7-yloxyhexoxy)propoxy]-6-hydroxyhexyl] 2-hexyldecanoate

[6-[3-(dimethylamino)-2-(1-hydroxy-6-oxo-6-pentadecan-7-yloxyhexoxy)propoxy]-6-hydroxyhexyl] 2-hexyldecanoate (PubChem CID 175624061) has the molecular formula C48H95NO8 and a molecular weight of 814.29 g/mol. Its IUPAC name is [6-[3-(dimethylamino)-2-(1-hydroxy-6-oxo-6-pentadecan-7-yloxyhexoxy)propoxy]-6-hydroxyhexyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[6-[3-(dimethylamino)-2-(1-hydroxy-6-oxo-6-pentadecan-7-yloxyhexoxy)propoxy]-6-hydroxyhexyl] 2-hexyldecanoate
PubChem CID175624061
Molecular FormulaC48H95NO8
Molecular Weight814.29 g/mol
Exact Mass813.71
IUPAC Name[6-[3-(dimethylamino)-2-(1-hydroxy-6-oxo-6-pentadecan-7-yloxyhexoxy)propoxy]-6-hydroxyhexyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)OC(=O)CCCCC(O)OC(COC(O)CCCCCOC(=O)C(CCCCCC)CCCCCCCC)CN(C)C
InChIInChI=1S/C48H95NO8/c1-7-11-15-19-21-25-33-42(32-24-17-13-9-3)48(53)54-39-31-23-28-36-45(50)55-41-44(40-49(5)6)57-47(52)38-30-29-37-46(51)56-43(34-26-18-14-10-4)35-27-22-20-16-12-8-2/h42-45,47,50,52H,7-41H2,1-6H3
InChIKeyMZGPDYPQFBOPIZ-UHFFFAOYSA-N
XLogP12.22
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.29
LogP ≤ 512.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [6-[3-(dimethylamino)-2-(1-hydroxy-6-oxo-6-pentadecan-7-yloxyhexoxy)propoxy]-6-hydroxyhexyl] 2-hexyldecanoate with MolForge

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Related Compounds

[4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
CID 175624172
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
[13-(2-butyloctanoyloxy)-7-(5-methylhexanoyloxy)tridecyl] 2-butyloctanoate
CID 123801690
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915
1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate
CID 175624418
1-O-[3-(dimethylamino)-2-hydroxypropyl] 6-O-hexadecan-7-yl hexanedioate
CID 175624907
6-O-[1-(dimethylamino)-3-(6-methoxyhexanoyloxy)propan-2-yl] 1-O-pentadecan-7-yl hexanedioate
CID 175624897
2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate
CID 169320499
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
[7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate
CID 175624363

Frequently Asked Questions

What is the IUPAC name of [6-[3-(dimethylamino)-2-(1-hydroxy-6-oxo-6-pentadecan-7-yloxyhexoxy)propoxy]-6-hydroxyhexyl] 2-hexyldecanoate?
The IUPAC name of [6-[3-(dimethylamino)-2-(1-hydroxy-6-oxo-6-pentadecan-7-yloxyhexoxy)propoxy]-6-hydroxyhexyl] 2-hexyldecanoate (CID 175624061) is [6-[3-(dimethylamino)-2-(1-hydroxy-6-oxo-6-pentadecan-7-yloxyhexoxy)propoxy]-6-hydroxyhexyl] 2-hexyldecanoate.
What is the SMILES notation for [6-[3-(dimethylamino)-2-(1-hydroxy-6-oxo-6-pentadecan-7-yloxyhexoxy)propoxy]-6-hydroxyhexyl] 2-hexyldecanoate?
The canonical SMILES for [6-[3-(dimethylamino)-2-(1-hydroxy-6-oxo-6-pentadecan-7-yloxyhexoxy)propoxy]-6-hydroxyhexyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)OC(=O)CCCCC(O)OC(COC(O)CCCCCOC(=O)C(CCCCCC)CCCCCCCC)CN(C)C.
What is the InChIKey of [6-[3-(dimethylamino)-2-(1-hydroxy-6-oxo-6-pentadecan-7-yloxyhexoxy)propoxy]-6-hydroxyhexyl] 2-hexyldecanoate?
The InChIKey is MZGPDYPQFBOPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H95NO8/c1-7-11-15-19-21-25-33-42(32-24-17-13-9-3)48(53)54-39-31-23-28-36-45(50)55-41-44(40-49(5)6)57-47(52)38-30-29-37-46(51)56-43(34-26-18-14-10-4)35-27-22-20-16-12-8-2/h42-45,47,50,52H,7-41H2,1-6H3.
What are the key properties of [6-[3-(dimethylamino)-2-(1-hydroxy-6-oxo-6-pentadecan-7-yloxyhexoxy)propoxy]-6-hydroxyhexyl] 2-hexyldecanoate?
[6-[3-(dimethylamino)-2-(1-hydroxy-6-oxo-6-pentadecan-7-yloxyhexoxy)propoxy]-6-hydroxyhexyl] 2-hexyldecanoate has a molecular weight of 814.29 g/mol, XLogP of 12.22, 44 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(dimethylamino)-2-(1-hydroxy-6-oxo-6-pentadecan-7-yloxyhexoxy)propoxy]-6-hydroxyhexyl] 2-hexyldecanoate is sourced from PubChem (CID 175624061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).