2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium

C130H226N4O44+4 — CID 58732475

IUPAC2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCC(=O)OCC(COC(=O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)OC(=O)CCC(=O)OC(COC(=O)CCC(=O)OC(COC(=O)CCC(=O)OCC[N+](C)(C)C)COC(=O)CCC(=O)OCC[N+](C)(C)C)COC(=O)CCC(=O)OC(COC(=O)CCC(=O)OCC[N+](C)(C)C)COC(=O)CCC(=O)OCC[N+](C)(C)C
InChIInChI=1S/C130H226N4O44/c1-17-21-25-29-33-37-41-45-49-53-57-61-109(135)161-91-103(92-162-110(136)62-58-54-50-46-42-38-34-30-26-22-18-2)173-125(151)77-73-121(147)169-99-107(100-170-122(148)74-78-126(152)174-104(93-163-111(137)63-59-55-51-47-43-39-35-31-27-23-19-3)94-164-112(138)64-60-56-52-48-44-40-36-32-28-24-20-4)177-129(155)81-82-130(156)178-108(101-171-123(149)75-79-127(153)175-105(95-165-117(143)69-65-113(139)157-87-83-131(5,6)7)96-166-118(144)70-66-114(140)158-88-84-132(8,9)10)102-172-124(150)76-80-128(154)176-106(97-167-119(145)71-67-115(141)159-89-85-133(11,12)13)98-168-120(146)72-68-116(142)160-90-86-134(14,15)16/h103-108H,17-102H2,1-16H3/q+4
InChIKeyFBSNCATTYUUVIM-UHFFFAOYSA-N
MW2549.22 g/mol
LogP17.80
Rot. Bonds117

About 2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium

2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium (PubChem CID 58732475) has the molecular formula C130H226N4O44+4 and a molecular weight of 2549.22 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium
PubChem CID58732475
Molecular FormulaC130H226N4O44+4
Molecular Weight2549.22 g/mol
Exact Mass2547.55
IUPAC Name2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCC(=O)OCC(COC(=O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)OC(=O)CCC(=O)OC(COC(=O)CCC(=O)OC(COC(=O)CCC(=O)OCC[N+](C)(C)C)COC(=O)CCC(=O)OCC[N+](C)(C)C)COC(=O)CCC(=O)OC(COC(=O)CCC(=O)OCC[N+](C)(C)C)COC(=O)CCC(=O)OCC[N+](C)(C)C
InChIInChI=1S/C130H226N4O44/c1-17-21-25-29-33-37-41-45-49-53-57-61-109(135)161-91-103(92-162-110(136)62-58-54-50-46-42-38-34-30-26-22-18-2)173-125(151)77-73-121(147)169-99-107(100-170-122(148)74-78-126(152)174-104(93-163-111(137)63-59-55-51-47-43-39-35-31-27-23-19-3)94-164-112(138)64-60-56-52-48-44-40-36-32-28-24-20-4)177-129(155)81-82-130(156)178-108(101-171-123(149)75-79-127(153)175-105(95-165-117(143)69-65-113(139)157-87-83-131(5,6)7)96-166-118(144)70-66-114(140)158-88-84-132(8,9)10)102-172-124(150)76-80-128(154)176-106(97-167-119(145)71-67-115(141)159-89-85-133(11,12)13)98-168-120(146)72-68-116(142)160-90-86-134(14,15)16/h103-108H,17-102H2,1-16H3/q+4
InChIKeyFBSNCATTYUUVIM-UHFFFAOYSA-N
XLogP17.80
TPSA578.60 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds117
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002549.22
LogP ≤ 517.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[(2R)-2,3-di(octadecanoyloxy)propoxy]carbonyloxyethyl-trimethylazanium
CID 164815582
2,3-di(octadecanoyloxy)propyl octadecanoate;2-hydroxyethyl(trimethyl)azanium;chloride
CID 19763129
[(2S)-2-hexadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 131805893
(2-nonadecanoyloxy-3-tridecanoyloxypropyl) nonadecanoate
CID 138194473
(2-icosanoyloxy-3-pentadecanoyloxypropyl) heptacosanoate
CID 165202860
[(2R)-1-dodecanoyloxy-3-tetradecanoyloxypropan-2-yl] octadecanoate
CID 131808321
2,3-di(hexadecanoyloxy)propyl tricosanoate
CID 165193345
(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium (CID 58732475) is 2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCC(=O)OCC(COC(=O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)OC(=O)CCC(=O)OC(COC(=O)CCC(=O)OC(COC(=O)CCC(=O)OCC[N+](C)(C)C)COC(=O)CCC(=O)OCC[N+](C)(C)C)COC(=O)CCC(=O)OC(COC(=O)CCC(=O)OCC[N+](C)(C)C)COC(=O)CCC(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium?
The InChIKey is FBSNCATTYUUVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C130H226N4O44/c1-17-21-25-29-33-37-41-45-49-53-57-61-109(135)161-91-103(92-162-110(136)62-58-54-50-46-42-38-34-30-26-22-18-2)173-125(151)77-73-121(147)169-99-107(100-170-122(148)74-78-126(152)174-104(93-163-111(137)63-59-55-51-47-43-39-35-31-27-23-19-3)94-164-112(138)64-60-56-52-48-44-40-36-32-28-24-20-4)177-129(155)81-82-130(156)178-108(101-171-123(149)75-79-127(153)175-105(95-165-117(143)69-65-113(139)157-87-83-131(5,6)7)96-166-118(144)70-66-114(140)158-88-84-132(8,9)10)102-172-124(150)76-80-128(154)176-106(97-167-119(145)71-67-115(141)159-89-85-133(11,12)13)98-168-120(146)72-68-116(142)160-90-86-134(14,15)16/h103-108H,17-102H2,1-16H3/q+4.
What are the key properties of 2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium?
2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium has a molecular weight of 2549.22 g/mol, XLogP of 17.80, 117 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 58732475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).