1-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]-3-[8-[3-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]imidazol-3-ium-1-yl]octyl]imidazol-1-ium

C134H212N4O12+2 — CID 102047689

IUPAC1-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]-3-[8-[3-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]imidazol-3-ium-1-yl]octyl]imidazol-1-ium
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCCCCCCC[n+]4ccn(CCCCCCCCn5cc[n+](CCCCCCCCCCCCOc6cc7c8cc(OCCCCCC)c(OCCCCCC)cc8c8cc(OCCCCCC)c(OCCCCCC)cc8c7cc6OCCCCCC)c5)c4)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C134H212N4O12/c1-11-21-31-65-85-139-123-97-111-113-99-125(141-87-67-33-23-13-3)129(145-91-71-37-27-17-7)103-117(113)121-107-133(131(147-93-73-39-29-19-9)105-119(121)115(111)101-127(123)143-89-69-35-25-15-5)149-95-75-59-53-47-43-41-45-49-55-61-77-135-81-83-137(109-135)79-63-57-51-52-58-64-80-138-84-82-136(110-138)78-62-56-50-46-42-44-48-54-60-76-96-150-134-108-122-118-104-130(146-92-72-38-28-18-8)126(142-88-68-34-24-14-4)100-114(118)112-98-124(140-86-66-32-22-12-2)128(144-90-70-36-26-16-6)102-116(112)120(122)106-132(134)148-94-74-40-30-20-10/h81-84,97-110H,11-80,85-96H2,1-10H3/q+2
InChIKeyJQIBFBXTYQGYAE-UHFFFAOYSA-N
MW2071.19 g/mol
LogP39.38
Rot. Bonds97

About 1-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]-3-[8-[3-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]imidazol-3-ium-1-yl]octyl]imidazol-1-ium

1-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]-3-[8-[3-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]imidazol-3-ium-1-yl]octyl]imidazol-1-ium (PubChem CID 102047689) has the molecular formula C134H212N4O12+2 and a molecular weight of 2071.19 g/mol. Its IUPAC name is 1-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]-3-[8-[3-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]imidazol-3-ium-1-yl]octyl]imidazol-1-ium.

Molecular Properties

Compound Name1-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]-3-[8-[3-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]imidazol-3-ium-1-yl]octyl]imidazol-1-ium
PubChem CID102047689
Molecular FormulaC134H212N4O12+2
Molecular Weight2071.19 g/mol
Exact Mass2069.61
IUPAC Name1-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]-3-[8-[3-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]imidazol-3-ium-1-yl]octyl]imidazol-1-ium
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCCCCCCC[n+]4ccn(CCCCCCCCn5cc[n+](CCCCCCCCCCCCOc6cc7c8cc(OCCCCCC)c(OCCCCCC)cc8c8cc(OCCCCCC)c(OCCCCCC)cc8c7cc6OCCCCCC)c5)c4)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C134H212N4O12/c1-11-21-31-65-85-139-123-97-111-113-99-125(141-87-67-33-23-13-3)129(145-91-71-37-27-17-7)103-117(113)121-107-133(131(147-93-73-39-29-19-9)105-119(121)115(111)101-127(123)143-89-69-35-25-15-5)149-95-75-59-53-47-43-41-45-49-55-61-77-135-81-83-137(109-135)79-63-57-51-52-58-64-80-138-84-82-136(110-138)78-62-56-50-46-42-44-48-54-60-76-96-150-134-108-122-118-104-130(146-92-72-38-28-18-8)126(142-88-68-34-24-14-4)100-114(118)112-98-124(140-86-66-32-22-12-2)128(144-90-70-36-26-16-6)102-116(112)120(122)106-132(134)148-94-74-40-30-20-10/h81-84,97-110H,11-80,85-96H2,1-10H3/q+2
InChIKeyJQIBFBXTYQGYAE-UHFFFAOYSA-N
XLogP39.38
TPSA128.38 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds97
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002071.19
LogP ≤ 539.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]-3-[8-[3-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]imidazol-3-ium-1-yl]octyl]imidazol-1-ium with MolForge

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Related Compounds

1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-di(icosyl)imidazol-1-ium bromide
CID 162511816
1,3-dihexylimidazol-1-ium bromide
CID 13045373
bis(1,3-didodecylimidazol-1-ium) diiodide
CID 139144498

Frequently Asked Questions

What is the IUPAC name of 1-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]-3-[8-[3-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]imidazol-3-ium-1-yl]octyl]imidazol-1-ium?
The IUPAC name of 1-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]-3-[8-[3-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]imidazol-3-ium-1-yl]octyl]imidazol-1-ium (CID 102047689) is 1-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]-3-[8-[3-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]imidazol-3-ium-1-yl]octyl]imidazol-1-ium.
What is the SMILES notation for 1-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]-3-[8-[3-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]imidazol-3-ium-1-yl]octyl]imidazol-1-ium?
The canonical SMILES for 1-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]-3-[8-[3-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]imidazol-3-ium-1-yl]octyl]imidazol-1-ium is CCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCCCCCCC[n+]4ccn(CCCCCCCCn5cc[n+](CCCCCCCCCCCCOc6cc7c8cc(OCCCCCC)c(OCCCCCC)cc8c8cc(OCCCCCC)c(OCCCCCC)cc8c7cc6OCCCCCC)c5)c4)c(OCCCCCC)cc3c2cc1OCCCCCC.
What is the InChIKey of 1-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]-3-[8-[3-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]imidazol-3-ium-1-yl]octyl]imidazol-1-ium?
The InChIKey is JQIBFBXTYQGYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C134H212N4O12/c1-11-21-31-65-85-139-123-97-111-113-99-125(141-87-67-33-23-13-3)129(145-91-71-37-27-17-7)103-117(113)121-107-133(131(147-93-73-39-29-19-9)105-119(121)115(111)101-127(123)143-89-69-35-25-15-5)149-95-75-59-53-47-43-41-45-49-55-61-77-135-81-83-137(109-135)79-63-57-51-52-58-64-80-138-84-82-136(110-138)78-62-56-50-46-42-44-48-54-60-76-96-150-134-108-122-118-104-130(146-92-72-38-28-18-8)126(142-88-68-34-24-14-4)100-114(118)112-98-124(140-86-66-32-22-12-2)128(144-90-70-36-26-16-6)102-116(112)120(122)106-132(134)148-94-74-40-30-20-10/h81-84,97-110H,11-80,85-96H2,1-10H3/q+2.
What are the key properties of 1-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]-3-[8-[3-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]imidazol-3-ium-1-yl]octyl]imidazol-1-ium?
1-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]-3-[8-[3-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]imidazol-3-ium-1-yl]octyl]imidazol-1-ium has a molecular weight of 2071.19 g/mol, XLogP of 39.38, 97 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]-3-[8-[3-[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl]imidazol-3-ium-1-yl]octyl]imidazol-1-ium is sourced from PubChem (CID 102047689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).