2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl (Z,8E)-7-butyl-19-[[3-[2-(2-hexyldecanoyloxy)ethoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]-8-hexylidene-3-octylnonadec-10-enoate

C89H166N2O10 — CID 174285983

IUPAC2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl (Z,8E)-7-butyl-19-[[3-[2-(2-hexyldecanoyloxy)ethoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]-8-hexylidene-3-octylnonadec-10-enoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCO)CCC(=O)OCCOC(=O)CC(CCCCCCCC)CCCC(CCCC)/C(=C/CCCCC)C/C=C\CCCCCCCCN(CCCCO)CCC(=O)OCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C89H166N2O10/c1-7-13-19-24-27-28-29-30-31-32-33-34-37-40-45-52-69-90(71-54-56-75-92)73-67-86(94)98-77-78-100-88(96)81-82(59-47-42-25-20-14-8-2)60-58-66-83(61-18-12-6)84(62-48-22-16-10-4)63-50-44-39-36-35-38-41-46-53-70-91(72-55-57-76-93)74-68-87(95)99-79-80-101-89(97)85(64-49-23-17-11-5)65-51-43-26-21-15-9-3/h27-28,30-31,44,50,62,82-83,85,92-93H,7-26,29,32-43,45-49,51-61,63-81H2,1-6H3/b28-27-,31-30-,50-44-,84-62+
InChIKeyMLGDKVCISFTCIG-ZDOAQTFKSA-N
MW1424.31 g/mol
LogP24.16
Rot. Bonds80

About 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl (Z,8E)-7-butyl-19-[[3-[2-(2-hexyldecanoyloxy)ethoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]-8-hexylidene-3-octylnonadec-10-enoate

2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl (Z,8E)-7-butyl-19-[[3-[2-(2-hexyldecanoyloxy)ethoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]-8-hexylidene-3-octylnonadec-10-enoate (PubChem CID 174285983) has the molecular formula C89H166N2O10 and a molecular weight of 1424.31 g/mol. Its IUPAC name is 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl (Z,8E)-7-butyl-19-[[3-[2-(2-hexyldecanoyloxy)ethoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]-8-hexylidene-3-octylnonadec-10-enoate.

Molecular Properties

Compound Name2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl (Z,8E)-7-butyl-19-[[3-[2-(2-hexyldecanoyloxy)ethoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]-8-hexylidene-3-octylnonadec-10-enoate
PubChem CID174285983
Molecular FormulaC89H166N2O10
Molecular Weight1424.31 g/mol
Exact Mass1423.25
IUPAC Name2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl (Z,8E)-7-butyl-19-[[3-[2-(2-hexyldecanoyloxy)ethoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]-8-hexylidene-3-octylnonadec-10-enoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCO)CCC(=O)OCCOC(=O)CC(CCCCCCCC)CCCC(CCCC)/C(=C/CCCCC)C/C=C\CCCCCCCCN(CCCCO)CCC(=O)OCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C89H166N2O10/c1-7-13-19-24-27-28-29-30-31-32-33-34-37-40-45-52-69-90(71-54-56-75-92)73-67-86(94)98-77-78-100-88(96)81-82(59-47-42-25-20-14-8-2)60-58-66-83(61-18-12-6)84(62-48-22-16-10-4)63-50-44-39-36-35-38-41-46-53-70-91(72-55-57-76-93)74-68-87(95)99-79-80-101-89(97)85(64-49-23-17-11-5)65-51-43-26-21-15-9-3/h27-28,30-31,44,50,62,82-83,85,92-93H,7-26,29,32-43,45-49,51-61,63-81H2,1-6H3/b28-27-,31-30-,50-44-,84-62+
InChIKeyMLGDKVCISFTCIG-ZDOAQTFKSA-N
XLogP24.16
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds80
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001424.31
LogP ≤ 524.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl (Z,8E)-7-butyl-19-[[3-[2-(2-hexyldecanoyloxy)ethoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]-8-hexylidene-3-octylnonadec-10-enoate with MolForge

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Related Compounds

2-[3-[3-(diethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 2-octyldecanoate
CID 171658680
2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171659001
7-[6-[(E)-2-hexyldec-8-enoyl]oxyhexyl-(6-hydroxyhexyl)amino]heptyl 2-hexyldecanoate
CID 174355599
heptadecan-9-yl 8-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]octanoate;7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 162144335
bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate
CID 171586169
decan-2-yl 8-[7-dioctoxyphosphoryloxyheptyl(2-hydroxyethyl)amino]octanoate;9-[(8-decan-2-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]nonyl 2-octyldecanoate;9-[9-(2-hexyldecanoyloxy)nonyl-(2-hydroxyethyl)amino]nonyl 2-hexyldecanoate;9-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonyl 2-hexyloctanoate;nonyl 8-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]octanoate
CID 158159750
heptadecan-9-yl 8-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]octanoate;7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate;nonyl 8-[(8-dodecan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 157420376
6-[6-[(E)-2-hexyldec-2-enoyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 167495666
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
3,3-bis(3-butylheptoxy)propyl 6-[2-hydroxyethyl-[5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienoxy]pentyl]amino]hexanoate
CID 178070097
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
2-[2-[3-[bis(2-hydroxyethyl)amino]propylcarbamoyloxy]ethyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl (Z)-octadec-9-enoate
CID 172677391

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl (Z,8E)-7-butyl-19-[[3-[2-(2-hexyldecanoyloxy)ethoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]-8-hexylidene-3-octylnonadec-10-enoate?
The IUPAC name of 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl (Z,8E)-7-butyl-19-[[3-[2-(2-hexyldecanoyloxy)ethoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]-8-hexylidene-3-octylnonadec-10-enoate (CID 174285983) is 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl (Z,8E)-7-butyl-19-[[3-[2-(2-hexyldecanoyloxy)ethoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]-8-hexylidene-3-octylnonadec-10-enoate.
What is the SMILES notation for 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl (Z,8E)-7-butyl-19-[[3-[2-(2-hexyldecanoyloxy)ethoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]-8-hexylidene-3-octylnonadec-10-enoate?
The canonical SMILES for 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl (Z,8E)-7-butyl-19-[[3-[2-(2-hexyldecanoyloxy)ethoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]-8-hexylidene-3-octylnonadec-10-enoate is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCO)CCC(=O)OCCOC(=O)CC(CCCCCCCC)CCCC(CCCC)/C(=C/CCCCC)C/C=C\CCCCCCCCN(CCCCO)CCC(=O)OCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl (Z,8E)-7-butyl-19-[[3-[2-(2-hexyldecanoyloxy)ethoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]-8-hexylidene-3-octylnonadec-10-enoate?
The InChIKey is MLGDKVCISFTCIG-ZDOAQTFKSA-N. The full InChI is InChI=1S/C89H166N2O10/c1-7-13-19-24-27-28-29-30-31-32-33-34-37-40-45-52-69-90(71-54-56-75-92)73-67-86(94)98-77-78-100-88(96)81-82(59-47-42-25-20-14-8-2)60-58-66-83(61-18-12-6)84(62-48-22-16-10-4)63-50-44-39-36-35-38-41-46-53-70-91(72-55-57-76-93)74-68-87(95)99-79-80-101-89(97)85(64-49-23-17-11-5)65-51-43-26-21-15-9-3/h27-28,30-31,44,50,62,82-83,85,92-93H,7-26,29,32-43,45-49,51-61,63-81H2,1-6H3/b28-27-,31-30-,50-44-,84-62+.
What are the key properties of 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl (Z,8E)-7-butyl-19-[[3-[2-(2-hexyldecanoyloxy)ethoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]-8-hexylidene-3-octylnonadec-10-enoate?
2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl (Z,8E)-7-butyl-19-[[3-[2-(2-hexyldecanoyloxy)ethoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]-8-hexylidene-3-octylnonadec-10-enoate has a molecular weight of 1424.31 g/mol, XLogP of 24.16, 80 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl (Z,8E)-7-butyl-19-[[3-[2-(2-hexyldecanoyloxy)ethoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]-8-hexylidene-3-octylnonadec-10-enoate is sourced from PubChem (CID 174285983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).