[4-[3-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[4-(trimethylazaniumyl)phenyl]ethenyl]phenyl]-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]-4-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]cyclobutyl]phenyl]-trimethylazanium

C124H200N2O34+2 — CID 101473434

IUPAC[4-[3-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[4-(trimethylazaniumyl)phenyl]ethenyl]phenyl]-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]-4-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]cyclobutyl]phenyl]-trimethylazanium
SMILESCC[C@H](C)COc1cc(C2C(c3ccc([N+](C)(C)C)cc3)C(c3cc(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c3)C2c2cc(OC[C@@H](C)CC)c(/C=C/c3ccc([N+](C)(C)C)cc3)cc2OC[C@@H](C)CC)c(OC[C@@H](C)CC)cc1/C=C/c1cc(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c1
InChIInChI=1S/C124H200N2O34/c1-21-97(5)93-157-111-92-110(114(160-96-100(8)24-4)87-104(111)29-25-101-27-33-107(34-28-101)125(9,10)11)122-120(106-89-117(153-81-75-147-69-63-141-57-51-135-45-39-129-17)124(156-84-78-150-72-66-144-60-54-138-48-42-132-20)118(90-106)154-82-76-148-70-64-142-58-52-136-46-40-130-18)119(103-31-35-108(36-32-103)126(12,13)14)121(122)109-91-112(158-94-98(6)22-2)105(88-113(109)159-95-99(7)23-3)30-26-102-85-115(151-79-73-145-67-61-139-55-49-133-43-37-127-15)123(155-83-77-149-71-65-143-59-53-137-47-41-131-19)116(86-102)152-80-74-146-68-62-140-56-50-134-44-38-128-16/h25-36,85-92,97-100,119-122H,21-24,37-84,93-96H2,1-20H3/q+2/b29-25+,30-26+/t97-,98-,99-,100-,119?,120?,121?,122?/m0/s1
InChIKeySUUIIQMKFDTVML-LZAPGJNZSA-N
MW2262.94 g/mol
LogP18.02
Rot. Bonds104

About [4-[3-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[4-(trimethylazaniumyl)phenyl]ethenyl]phenyl]-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]-4-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]cyclobutyl]phenyl]-trimethylazanium

[4-[3-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[4-(trimethylazaniumyl)phenyl]ethenyl]phenyl]-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]-4-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]cyclobutyl]phenyl]-trimethylazanium (PubChem CID 101473434) has the molecular formula C124H200N2O34+2 and a molecular weight of 2262.94 g/mol. Its IUPAC name is [4-[3-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[4-(trimethylazaniumyl)phenyl]ethenyl]phenyl]-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]-4-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]cyclobutyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[3-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[4-(trimethylazaniumyl)phenyl]ethenyl]phenyl]-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]-4-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]cyclobutyl]phenyl]-trimethylazanium
PubChem CID101473434
Molecular FormulaC124H200N2O34+2
Molecular Weight2262.94 g/mol
Exact Mass2261.40
IUPAC Name[4-[3-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[4-(trimethylazaniumyl)phenyl]ethenyl]phenyl]-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]-4-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]cyclobutyl]phenyl]-trimethylazanium
SMILESCC[C@H](C)COc1cc(C2C(c3ccc([N+](C)(C)C)cc3)C(c3cc(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c3)C2c2cc(OC[C@@H](C)CC)c(/C=C/c3ccc([N+](C)(C)C)cc3)cc2OC[C@@H](C)CC)c(OC[C@@H](C)CC)cc1/C=C/c1cc(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c1
InChIInChI=1S/C124H200N2O34/c1-21-97(5)93-157-111-92-110(114(160-96-100(8)24-4)87-104(111)29-25-101-27-33-107(34-28-101)125(9,10)11)122-120(106-89-117(153-81-75-147-69-63-141-57-51-135-45-39-129-17)124(156-84-78-150-72-66-144-60-54-138-48-42-132-20)118(90-106)154-82-76-148-70-64-142-58-52-136-46-40-130-18)119(103-31-35-108(36-32-103)126(12,13)14)121(122)109-91-112(158-94-98(6)22-2)105(88-113(109)159-95-99(7)23-3)30-26-102-85-115(151-79-73-145-67-61-139-55-49-133-43-37-127-15)123(155-83-77-149-71-65-143-59-53-137-47-41-131-19)116(86-102)152-80-74-146-68-62-140-56-50-134-44-38-128-16/h25-36,85-92,97-100,119-122H,21-24,37-84,93-96H2,1-20H3/q+2/b29-25+,30-26+/t97-,98-,99-,100-,119?,120?,121?,122?/m0/s1
InChIKeySUUIIQMKFDTVML-LZAPGJNZSA-N
XLogP18.02
TPSA313.82 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds104
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002262.94
LogP ≤ 518.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [4-[3-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[4-(trimethylazaniumyl)phenyl]ethenyl]phenyl]-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]-4-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]cyclobutyl]phenyl]-trimethylazanium with MolForge

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Related Compounds

1,4-bis[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]benzene
CID 11126162
2-[2-[2-[2-[5-[(E)-2-[4-[(E)-2-[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]-2,3-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 102287273
N-[2-(3-amino-2-pyridinyl)-3-pyridinyl]-4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]benzamide
CID 11542751
2-[2-(2-methoxyethoxy)ethoxy]terephthalaldehyde
CID 175893461
1-[4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]phenyl]-3-[6-(2-ethylhexyl)-4-oxo-1H-pyrimidin-2-yl]urea
CID 102161943
5-[(E)-2-(4-bromophenyl)ethenyl]-1,2,3-tripropoxybenzene
CID 640261
2,4-dipyridin-2-yl-6-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]pyrimidine
CID 53304585
5-ethenyl-2-[2-[2-(4-ethenylphenoxy)ethoxy]ethoxy]-1,3-dimethoxybenzene
CID 11291660
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
4-ethenyl-2-[2-[2-[2-[2-(4-ethenylphenoxy)ethoxy]ethoxy]ethoxy]-1-methoxyethyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 146492341
4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline
CID 102389552
5-[(E)-2-(4-isocyanatophenyl)ethenyl]-1,2,3-tripropoxybenzene
CID 102253109

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[4-(trimethylazaniumyl)phenyl]ethenyl]phenyl]-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]-4-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]cyclobutyl]phenyl]-trimethylazanium?
The IUPAC name of [4-[3-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[4-(trimethylazaniumyl)phenyl]ethenyl]phenyl]-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]-4-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]cyclobutyl]phenyl]-trimethylazanium (CID 101473434) is [4-[3-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[4-(trimethylazaniumyl)phenyl]ethenyl]phenyl]-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]-4-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]cyclobutyl]phenyl]-trimethylazanium.
What is the SMILES notation for [4-[3-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[4-(trimethylazaniumyl)phenyl]ethenyl]phenyl]-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]-4-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]cyclobutyl]phenyl]-trimethylazanium?
The canonical SMILES for [4-[3-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[4-(trimethylazaniumyl)phenyl]ethenyl]phenyl]-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]-4-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]cyclobutyl]phenyl]-trimethylazanium is CC[C@H](C)COc1cc(C2C(c3ccc([N+](C)(C)C)cc3)C(c3cc(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c3)C2c2cc(OC[C@@H](C)CC)c(/C=C/c3ccc([N+](C)(C)C)cc3)cc2OC[C@@H](C)CC)c(OC[C@@H](C)CC)cc1/C=C/c1cc(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c1.
What is the InChIKey of [4-[3-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[4-(trimethylazaniumyl)phenyl]ethenyl]phenyl]-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]-4-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]cyclobutyl]phenyl]-trimethylazanium?
The InChIKey is SUUIIQMKFDTVML-LZAPGJNZSA-N. The full InChI is InChI=1S/C124H200N2O34/c1-21-97(5)93-157-111-92-110(114(160-96-100(8)24-4)87-104(111)29-25-101-27-33-107(34-28-101)125(9,10)11)122-120(106-89-117(153-81-75-147-69-63-141-57-51-135-45-39-129-17)124(156-84-78-150-72-66-144-60-54-138-48-42-132-20)118(90-106)154-82-76-148-70-64-142-58-52-136-46-40-130-18)119(103-31-35-108(36-32-103)126(12,13)14)121(122)109-91-112(158-94-98(6)22-2)105(88-113(109)159-95-99(7)23-3)30-26-102-85-115(151-79-73-145-67-61-139-55-49-133-43-37-127-15)123(155-83-77-149-71-65-143-59-53-137-47-41-131-19)116(86-102)152-80-74-146-68-62-140-56-50-134-44-38-128-16/h25-36,85-92,97-100,119-122H,21-24,37-84,93-96H2,1-20H3/q+2/b29-25+,30-26+/t97-,98-,99-,100-,119?,120?,121?,122?/m0/s1.
What are the key properties of [4-[3-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[4-(trimethylazaniumyl)phenyl]ethenyl]phenyl]-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]-4-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]cyclobutyl]phenyl]-trimethylazanium?
[4-[3-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[4-(trimethylazaniumyl)phenyl]ethenyl]phenyl]-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]-4-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]cyclobutyl]phenyl]-trimethylazanium has a molecular weight of 2262.94 g/mol, XLogP of 18.02, 104 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[4-(trimethylazaniumyl)phenyl]ethenyl]phenyl]-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]-4-[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]cyclobutyl]phenyl]-trimethylazanium is sourced from PubChem (CID 101473434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).