1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;tetrahydrochloride

C85H94Cl5N14+5 — CID 162064801

IUPAC1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;tetrahydrochloride
SMILESC.Cl.Cl.Cl.Cl.ClCc1ccc(Cn2cc[n+](Cc3ccccc3)c2)cc1.c1ccc(C[n+]2ccn(Cc3ccc(C[n+]4ccn(CCc5ccccc5CCn5cc[n+](Cc6ccc(Cn7cc[n+](Cc8ccccc8)c7)cc6)c5)c4)cc3)c2)cc1.c1ccc(Cn2ccnc2)c(Cn2ccnc2)c1
InChIInChI=1S/C52H54N8.C18H18ClN2.C14H14N4.CH4.4ClH/c1-3-9-45(10-4-1)35-57-31-33-59(43-57)39-49-19-15-47(16-20-49)37-55-29-27-53(41-55)25-23-51-13-7-8-14-52(51)24-26-54-28-30-56(42-54)38-48-17-21-50(22-18-48)40-60-34-32-58(44-60)36-46-11-5-2-6-12-46;19-12-16-6-8-18(9-7-16)14-21-11-10-20(15-21)13-17-4-2-1-3-5-17;1-2-4-14(10-18-8-6-16-12-18)13(3-1)9-17-7-5-15-11-17;;;;;/h1-22,27-34,41-44H,23-26,35-40H2;1-11,15H,12-14H2;1-8,11-12H,9-10H2;1H4;4*1H/q+4;+1;;;;;;
InChIKeyHXFMVKYLFWEKPP-UHFFFAOYSA-N
MW1489.05 g/mol
LogP14.93
Rot. Bonds27

About 1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;tetrahydrochloride

1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;tetrahydrochloride (PubChem CID 162064801) has the molecular formula C85H94Cl5N14+5 and a molecular weight of 1489.05 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;tetrahydrochloride.

Molecular Properties

Compound Name1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;tetrahydrochloride
PubChem CID162064801
Molecular FormulaC85H94Cl5N14+5
Molecular Weight1489.05 g/mol
Exact Mass1485.62
IUPAC Name1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;tetrahydrochloride
SMILESC.Cl.Cl.Cl.Cl.ClCc1ccc(Cn2cc[n+](Cc3ccccc3)c2)cc1.c1ccc(C[n+]2ccn(Cc3ccc(C[n+]4ccn(CCc5ccccc5CCn5cc[n+](Cc6ccc(Cn7cc[n+](Cc8ccccc8)c7)cc6)c5)c4)cc3)c2)cc1.c1ccc(Cn2ccnc2)c(Cn2ccnc2)c1
InChIInChI=1S/C52H54N8.C18H18ClN2.C14H14N4.CH4.4ClH/c1-3-9-45(10-4-1)35-57-31-33-59(43-57)39-49-19-15-47(16-20-49)37-55-29-27-53(41-55)25-23-51-13-7-8-14-52(51)24-26-54-28-30-56(42-54)38-48-17-21-50(22-18-48)40-60-34-32-58(44-60)36-46-11-5-2-6-12-46;19-12-16-6-8-18(9-7-16)14-21-11-10-20(15-21)13-17-4-2-1-3-5-17;1-2-4-14(10-18-8-6-16-12-18)13(3-1)9-17-7-5-15-11-17;;;;;/h1-22,27-34,41-44H,23-26,35-40H2;1-11,15H,12-14H2;1-8,11-12H,9-10H2;1H4;4*1H/q+4;+1;;;;;;
InChIKeyHXFMVKYLFWEKPP-UHFFFAOYSA-N
XLogP14.93
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001489.05
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;tetrahydrochloride?
The IUPAC name of 1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;tetrahydrochloride (CID 162064801) is 1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;tetrahydrochloride.
What is the SMILES notation for 1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;tetrahydrochloride?
The canonical SMILES for 1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;tetrahydrochloride is C.Cl.Cl.Cl.Cl.ClCc1ccc(Cn2cc[n+](Cc3ccccc3)c2)cc1.c1ccc(C[n+]2ccn(Cc3ccc(C[n+]4ccn(CCc5ccccc5CCn5cc[n+](Cc6ccc(Cn7cc[n+](Cc8ccccc8)c7)cc6)c5)c4)cc3)c2)cc1.c1ccc(Cn2ccnc2)c(Cn2ccnc2)c1.
What is the InChIKey of 1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;tetrahydrochloride?
The InChIKey is HXFMVKYLFWEKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N8.C18H18ClN2.C14H14N4.CH4.4ClH/c1-3-9-45(10-4-1)35-57-31-33-59(43-57)39-49-19-15-47(16-20-49)37-55-29-27-53(41-55)25-23-51-13-7-8-14-52(51)24-26-54-28-30-56(42-54)38-48-17-21-50(22-18-48)40-60-34-32-58(44-60)36-46-11-5-2-6-12-46;19-12-16-6-8-18(9-7-16)14-21-11-10-20(15-21)13-17-4-2-1-3-5-17;1-2-4-14(10-18-8-6-16-12-18)13(3-1)9-17-7-5-15-11-17;;;;;/h1-22,27-34,41-44H,23-26,35-40H2;1-11,15H,12-14H2;1-8,11-12H,9-10H2;1H4;4*1H/q+4;+1;;;;;;.
What are the key properties of 1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;tetrahydrochloride?
1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;tetrahydrochloride has a molecular weight of 1489.05 g/mol, XLogP of 14.93, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;tetrahydrochloride is sourced from PubChem (CID 162064801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).