1-benzyl-3-[[4-[[3-[[4-[[3-[(2-ethylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-3-ium

C97H110N16+8 — CID 158492478

IUPAC1-benzyl-3-[[4-[[3-[[4-[[3-[(2-ethylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-3-ium
SMILESCCc1ccccc1C[n+]1ccn(CC/C=C\CC[n+]2ccn(CC)c2)c1.CCc1ccccc1Cn1cc[n+](Cc2ccc(C[n+]3ccn(Cc4ccc(Cn5cc[n+](Cc6ccccc6)c5)cc4)c3)cc2)c1.C[n+]1ccn(Cc2ccc(Cn3cc[n+](Cc4ccc(Cn5cc[n+](Cc6ccccc6)c5)cc4)c3)cc2)c1
InChIInChI=1S/C41H43N6.C33H35N6.C23H32N4/c1-2-40-10-6-7-11-41(40)31-47-25-24-46(34-47)30-39-18-16-38(17-19-39)29-45-23-22-44(33-45)28-37-14-12-36(13-15-37)27-43-21-20-42(32-43)26-35-8-4-3-5-9-35;1-34-15-16-35(26-34)22-30-7-9-31(10-8-30)24-38-19-20-39(28-38)25-33-13-11-32(12-14-33)23-37-18-17-36(27-37)21-29-5-3-2-4-6-29;1-3-22-11-7-8-12-23(22)19-27-18-17-26(21-27)14-10-6-5-9-13-25-16-15-24(4-2)20-25/h3-25,32-34H,2,26-31H2,1H3;2-20,26-28H,21-25H2,1H3;5-8,11-12,15-18,20-21H,3-4,9-10,13-14,19H2,1-2H3/q2*+3;+2/b;;6-5-
InChIKeyBNZDQLOMVCEGSR-FZHJGTBJSA-N
MW1500.06 g/mol
LogP13.07
Rot. Bonds33

About 1-benzyl-3-[[4-[[3-[[4-[[3-[(2-ethylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-3-ium

1-benzyl-3-[[4-[[3-[[4-[[3-[(2-ethylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-3-ium (PubChem CID 158492478) has the molecular formula C97H110N16+8 and a molecular weight of 1500.06 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[[3-[[4-[[3-[(2-ethylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-3-ium.

Molecular Properties

Compound Name1-benzyl-3-[[4-[[3-[[4-[[3-[(2-ethylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-3-ium
PubChem CID158492478
Molecular FormulaC97H110N16+8
Molecular Weight1500.06 g/mol
Exact Mass1498.91
IUPAC Name1-benzyl-3-[[4-[[3-[[4-[[3-[(2-ethylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-3-ium
SMILESCCc1ccccc1C[n+]1ccn(CC/C=C\CC[n+]2ccn(CC)c2)c1.CCc1ccccc1Cn1cc[n+](Cc2ccc(C[n+]3ccn(Cc4ccc(Cn5cc[n+](Cc6ccccc6)c5)cc4)c3)cc2)c1.C[n+]1ccn(Cc2ccc(Cn3cc[n+](Cc4ccc(Cn5cc[n+](Cc6ccccc6)c5)cc4)c3)cc2)c1
InChIInChI=1S/C41H43N6.C33H35N6.C23H32N4/c1-2-40-10-6-7-11-41(40)31-47-25-24-46(34-47)30-39-18-16-38(17-19-39)29-45-23-22-44(33-45)28-37-14-12-36(13-15-37)27-43-21-20-42(32-43)26-35-8-4-3-5-9-35;1-34-15-16-35(26-34)22-30-7-9-31(10-8-30)24-38-19-20-39(28-38)25-33-13-11-32(12-14-33)23-37-18-17-36(27-37)21-29-5-3-2-4-6-29;1-3-22-11-7-8-12-23(22)19-27-18-17-26(21-27)14-10-6-5-9-13-25-16-15-24(4-2)20-25/h3-25,32-34H,2,26-31H2,1H3;2-20,26-28H,21-25H2,1H3;5-8,11-12,15-18,20-21H,3-4,9-10,13-14,19H2,1-2H3/q2*+3;+2/b;;6-5-
InChIKeyBNZDQLOMVCEGSR-FZHJGTBJSA-N
XLogP13.07
TPSA70.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001500.06
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[[4-[[3-[(2-ethylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-3-ium?
The IUPAC name of 1-benzyl-3-[[4-[[3-[[4-[[3-[(2-ethylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-3-ium (CID 158492478) is 1-benzyl-3-[[4-[[3-[[4-[[3-[(2-ethylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-3-ium.
What is the SMILES notation for 1-benzyl-3-[[4-[[3-[[4-[[3-[(2-ethylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-3-ium?
The canonical SMILES for 1-benzyl-3-[[4-[[3-[[4-[[3-[(2-ethylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-3-ium is CCc1ccccc1C[n+]1ccn(CC/C=C\CC[n+]2ccn(CC)c2)c1.CCc1ccccc1Cn1cc[n+](Cc2ccc(C[n+]3ccn(Cc4ccc(Cn5cc[n+](Cc6ccccc6)c5)cc4)c3)cc2)c1.C[n+]1ccn(Cc2ccc(Cn3cc[n+](Cc4ccc(Cn5cc[n+](Cc6ccccc6)c5)cc4)c3)cc2)c1.
What is the InChIKey of 1-benzyl-3-[[4-[[3-[[4-[[3-[(2-ethylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-3-ium?
The InChIKey is BNZDQLOMVCEGSR-FZHJGTBJSA-N. The full InChI is InChI=1S/C41H43N6.C33H35N6.C23H32N4/c1-2-40-10-6-7-11-41(40)31-47-25-24-46(34-47)30-39-18-16-38(17-19-39)29-45-23-22-44(33-45)28-37-14-12-36(13-15-37)27-43-21-20-42(32-43)26-35-8-4-3-5-9-35;1-34-15-16-35(26-34)22-30-7-9-31(10-8-30)24-38-19-20-39(28-38)25-33-13-11-32(12-14-33)23-37-18-17-36(27-37)21-29-5-3-2-4-6-29;1-3-22-11-7-8-12-23(22)19-27-18-17-26(21-27)14-10-6-5-9-13-25-16-15-24(4-2)20-25/h3-25,32-34H,2,26-31H2,1H3;2-20,26-28H,21-25H2,1H3;5-8,11-12,15-18,20-21H,3-4,9-10,13-14,19H2,1-2H3/q2*+3;+2/b;;6-5-.
What are the key properties of 1-benzyl-3-[[4-[[3-[[4-[[3-[(2-ethylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-3-ium?
1-benzyl-3-[[4-[[3-[[4-[[3-[(2-ethylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-3-ium has a molecular weight of 1500.06 g/mol, XLogP of 13.07, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-[[3-[[4-[[3-[(2-ethylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-3-ium is sourced from PubChem (CID 158492478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).