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

C97H126N20O10+10 — CID 153496915

IUPAC1-[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
SMILESCCc1cc(OCC[n+]2ccn(C)c2)c(Cc2cc(OCC[n+]3ccn(C)c3)c(Cc3cc(OCC[n+]4ccn(C)c4)c(Cc4cc(OCC[n+]5ccn(C)c5)c(Cc5cc(OCC[n+]6ccn(C)c6)c(C)cc5OCC[n+]5ccn(C)c5)cc4OCC[n+]4ccn(C)c4)cc3OCC[n+]3ccn(C)c3)cc2OCC[n+]2ccn(C)c2)cc1OCC[n+]1ccn(C)c1
InChIInChI=1S/C97H126N20O10/c1-13-79-59-91(121-47-37-111-27-17-101(6)71-111)81(61-90(79)120-46-36-110-26-16-100(5)70-110)56-83-63-95(125-51-41-115-31-21-105(10)75-115)85(65-94(83)124-50-40-114-30-20-104(9)74-114)58-87-67-96(126-52-42-116-32-22-106(11)76-116)86(66-97(87)127-53-43-117-33-23-107(12)77-117)57-84-64-92(122-48-38-112-28-18-102(7)72-112)82(62-93(84)123-49-39-113-29-19-103(8)73-113)55-80-60-88(118-44-34-108-24-14-98(3)68-108)78(2)54-89(80)119-45-35-109-25-15-99(4)69-109/h14-33,54,59-77H,13,34-53,55-58H2,1-12H3/q+10
InChIKeyHKHCCYGCIINHIQ-UHFFFAOYSA-N
MW1732.20 g/mol
LogP5.97
Rot. Bonds49

About 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

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 (PubChem CID 153496915) has the molecular formula C97H126N20O10+10 and a molecular weight of 1732.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID153496915
Molecular FormulaC97H126N20O10+10
Molecular Weight1732.20 g/mol
Exact Mass1730.99
IUPAC Name1-[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
SMILESCCc1cc(OCC[n+]2ccn(C)c2)c(Cc2cc(OCC[n+]3ccn(C)c3)c(Cc3cc(OCC[n+]4ccn(C)c4)c(Cc4cc(OCC[n+]5ccn(C)c5)c(Cc5cc(OCC[n+]6ccn(C)c6)c(C)cc5OCC[n+]5ccn(C)c5)cc4OCC[n+]4ccn(C)c4)cc3OCC[n+]3ccn(C)c3)cc2OCC[n+]2ccn(C)c2)cc1OCC[n+]1ccn(C)c1
InChIInChI=1S/C97H126N20O10/c1-13-79-59-91(121-47-37-111-27-17-101(6)71-111)81(61-90(79)120-46-36-110-26-16-100(5)70-110)56-83-63-95(125-51-41-115-31-21-105(10)75-115)85(65-94(83)124-50-40-114-30-20-104(9)74-114)58-87-67-96(126-52-42-116-32-22-106(11)76-116)86(66-97(87)127-53-43-117-33-23-107(12)77-117)57-84-64-92(122-48-38-112-28-18-102(7)72-112)82(62-93(84)123-49-39-113-29-19-103(8)73-113)55-80-60-88(118-44-34-108-24-14-98(3)68-108)78(2)54-89(80)119-45-35-109-25-15-99(4)69-109/h14-33,54,59-77H,13,34-53,55-58H2,1-12H3/q+10
InChIKeyHKHCCYGCIINHIQ-UHFFFAOYSA-N
XLogP5.97
TPSA180.40 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds49
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001732.20
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 153496915) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(OCC[n+]2ccn(C)c2)c(Cc2cc(OCC[n+]3ccn(C)c3)c(Cc3cc(OCC[n+]4ccn(C)c4)c(Cc4cc(OCC[n+]5ccn(C)c5)c(Cc5cc(OCC[n+]6ccn(C)c6)c(C)cc5OCC[n+]5ccn(C)c5)cc4OCC[n+]4ccn(C)c4)cc3OCC[n+]3ccn(C)c3)cc2OCC[n+]2ccn(C)c2)cc1OCC[n+]1ccn(C)c1.
What is the InChIKey of 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?
The InChIKey is HKHCCYGCIINHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H126N20O10/c1-13-79-59-91(121-47-37-111-27-17-101(6)71-111)81(61-90(79)120-46-36-110-26-16-100(5)70-110)56-83-63-95(125-51-41-115-31-21-105(10)75-115)85(65-94(83)124-50-40-114-30-20-104(9)74-114)58-87-67-96(126-52-42-116-32-22-106(11)76-116)86(66-97(87)127-53-43-117-33-23-107(12)77-117)57-84-64-92(122-48-38-112-28-18-102(7)72-112)82(62-93(84)123-49-39-113-29-19-103(8)73-113)55-80-60-88(118-44-34-108-24-14-98(3)68-108)78(2)54-89(80)119-45-35-109-25-15-99(4)69-109/h14-33,54,59-77H,13,34-53,55-58H2,1-12H3/q+10.
What are the key properties of 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?
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 has a molecular weight of 1732.20 g/mol, XLogP of 5.97, 49 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153496915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).