2-[2-[[4-[[4-[[4-[[2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-4-methylphenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-5-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium

C97H176N10O20+10 — CID 164739447

IUPAC2-[2-[[4-[[4-[[4-[[2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-4-methylphenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-5-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium
SMILESCCc1cc(OCC[N+](C)(C)CCO)c(Cc2cc(OCC[N+](C)(C)CCO)c(Cc3cc(OCC[N+](C)(C)CCO)c(Cc4cc(OCC[N+](C)(C)CCO)c(Cc5cc(OCC[N+](C)(C)CCO)c(C)cc5OCC[N+](C)(C)CCO)cc4OCC[N+](C)(C)CCO)cc3OCC[N+](C)(C)CCO)cc2OCC[N+](C)(C)CCO)cc1OCC[N+](C)(C)CCO
InChIInChI=1S/C97H176N10O20/c1-23-79-69-91(121-57-37-101(9,10)27-47-111)81(71-90(79)120-56-36-100(7,8)26-46-110)66-83-73-95(125-61-41-105(17,18)31-51-115)85(75-94(83)124-60-40-104(15,16)30-50-114)68-87-77-96(126-62-42-106(19,20)32-52-116)86(76-97(87)127-63-43-107(21,22)33-53-117)67-84-74-92(122-58-38-102(11,12)28-48-112)82(72-93(84)123-59-39-103(13,14)29-49-113)65-80-70-88(118-54-34-98(3,4)24-44-108)78(2)64-89(80)119-55-35-99(5,6)25-45-109/h64,69-77,108-117H,23-63,65-68H2,1-22H3/q+10
InChIKeyZBQKTSNLTQKWPB-UHFFFAOYSA-N
MW1802.52 g/mol
LogP3.40
Rot. Bonds69

About 2-[2-[[4-[[4-[[4-[[2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-4-methylphenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-5-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium

2-[2-[[4-[[4-[[4-[[2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-4-methylphenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-5-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium (PubChem CID 164739447) has the molecular formula C97H176N10O20+10 and a molecular weight of 1802.52 g/mol. Its IUPAC name is 2-[2-[[4-[[4-[[4-[[2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-4-methylphenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-5-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

Compound Name2-[2-[[4-[[4-[[4-[[2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-4-methylphenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-5-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium
PubChem CID164739447
Molecular FormulaC97H176N10O20+10
Molecular Weight1802.52 g/mol
Exact Mass1801.30
IUPAC Name2-[2-[[4-[[4-[[4-[[2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-4-methylphenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-5-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium
SMILESCCc1cc(OCC[N+](C)(C)CCO)c(Cc2cc(OCC[N+](C)(C)CCO)c(Cc3cc(OCC[N+](C)(C)CCO)c(Cc4cc(OCC[N+](C)(C)CCO)c(Cc5cc(OCC[N+](C)(C)CCO)c(C)cc5OCC[N+](C)(C)CCO)cc4OCC[N+](C)(C)CCO)cc3OCC[N+](C)(C)CCO)cc2OCC[N+](C)(C)CCO)cc1OCC[N+](C)(C)CCO
InChIInChI=1S/C97H176N10O20/c1-23-79-69-91(121-57-37-101(9,10)27-47-111)81(71-90(79)120-56-36-100(7,8)26-46-110)66-83-73-95(125-61-41-105(17,18)31-51-115)85(75-94(83)124-60-40-104(15,16)30-50-114)68-87-77-96(126-62-42-106(19,20)32-52-116)86(76-97(87)127-63-43-107(21,22)33-53-117)67-84-74-92(122-58-38-102(11,12)28-48-112)82(72-93(84)123-59-39-103(13,14)29-49-113)65-80-70-88(118-54-34-98(3,4)24-44-108)78(2)64-89(80)119-55-35-99(5,6)25-45-109/h64,69-77,108-117H,23-63,65-68H2,1-22H3/q+10
InChIKeyZBQKTSNLTQKWPB-UHFFFAOYSA-N
XLogP3.40
TPSA294.60 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds69
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001802.52
LogP ≤ 53.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[2-[[4-[[4-[[4-[[2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-4-methylphenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-5-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium with MolForge

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Related Compounds

2-[2-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-5-methylphenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium
CID 153496927
3-[4-ethoxy-5-[[5-ethoxy-4-[[5-ethoxy-4-[[5-ethoxy-4-[[4-ethyl-2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-methylphenoxy]propyl-trimethylazanium
CID 164739444
bis(3-[2-ethyl-5-methyl-4-[3-(trimethylazaniumyl)propoxy]phenoxy]propyl-trimethylazanium);triethyl-[3-[2-ethyl-5-methyl-4-(3-triethylphosphaniumylpropoxy)phenoxy]propyl]phosphanium
CID 160833690
1-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium;2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium;triethyl-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(triethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(triethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(triethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(triethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium
CID 165080028
1-[2-[2-[[4-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium
CID 164739443
ethane;2-hydroxyethyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium
CID 145360657
2-(2,5-diethoxy-4-methylphenyl)acetic acid
CID 4286018
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
1-ethoxy-4-ethyl-2,5-dimethylbenzene
CID 84761080
[4-[2-[2-ethyl-4,5-bis(hydroxymethyl)phenoxy]ethoxy]-2-(hydroxymethyl)-5-methoxyphenyl]methanol
CID 134578778
1-bromo-4-(3-chloropropoxy)-5-ethyl-2-methylbenzene
CID 142063917
triethyl-[2-[2-methyl-5-(4-methylphenyl)-4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium
CID 59960006

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[4-[[4-[[2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-4-methylphenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-5-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium?
The IUPAC name of 2-[2-[[4-[[4-[[4-[[2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-4-methylphenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-5-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium (CID 164739447) is 2-[2-[[4-[[4-[[4-[[2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-4-methylphenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-5-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium.
What is the SMILES notation for 2-[2-[[4-[[4-[[4-[[2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-4-methylphenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-5-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium?
The canonical SMILES for 2-[2-[[4-[[4-[[4-[[2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-4-methylphenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-5-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium is CCc1cc(OCC[N+](C)(C)CCO)c(Cc2cc(OCC[N+](C)(C)CCO)c(Cc3cc(OCC[N+](C)(C)CCO)c(Cc4cc(OCC[N+](C)(C)CCO)c(Cc5cc(OCC[N+](C)(C)CCO)c(C)cc5OCC[N+](C)(C)CCO)cc4OCC[N+](C)(C)CCO)cc3OCC[N+](C)(C)CCO)cc2OCC[N+](C)(C)CCO)cc1OCC[N+](C)(C)CCO.
What is the InChIKey of 2-[2-[[4-[[4-[[4-[[2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-4-methylphenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-5-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium?
The InChIKey is ZBQKTSNLTQKWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H176N10O20/c1-23-79-69-91(121-57-37-101(9,10)27-47-111)81(71-90(79)120-56-36-100(7,8)26-46-110)66-83-73-95(125-61-41-105(17,18)31-51-115)85(75-94(83)124-60-40-104(15,16)30-50-114)68-87-77-96(126-62-42-106(19,20)32-52-116)86(76-97(87)127-63-43-107(21,22)33-53-117)67-84-74-92(122-58-38-102(11,12)28-48-112)82(72-93(84)123-59-39-103(13,14)29-49-113)65-80-70-88(118-54-34-98(3,4)24-44-108)78(2)64-89(80)119-55-35-99(5,6)25-45-109/h64,69-77,108-117H,23-63,65-68H2,1-22H3/q+10.
What are the key properties of 2-[2-[[4-[[4-[[4-[[2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-4-methylphenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-5-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium?
2-[2-[[4-[[4-[[4-[[2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-4-methylphenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-5-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 1802.52 g/mol, XLogP of 3.40, 69 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[[4-[[4-[[2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-4-methylphenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-5-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 164739447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).