1-[[3,5-bis[[4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium

C54H45Cl6N6+3 — CID 123931838

IUPAC1-[[3,5-bis[[4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium
SMILESClc1c(Cl)[n+](Cc2cc(C[n+]3cn(CCc4cccc5ccccc45)c(Cl)c3Cl)cc(C[n+]3cn(CCc4cccc5ccccc45)c(Cl)c3Cl)c2)cn1CCc1cccc2ccccc12
InChIInChI=1S/C54H45Cl6N6/c55-49-52(58)64(34-61(49)25-22-43-16-7-13-40-10-1-4-19-46(40)43)31-37-28-38(32-65-35-62(50(56)53(65)59)26-23-44-17-8-14-41-11-2-5-20-47(41)44)30-39(29-37)33-66-36-63(51(57)54(66)60)27-24-45-18-9-15-42-12-3-6-21-48(42)45/h1-21,28-30,34-36H,22-27,31-33H2/q+3
InChIKeyXMIQUZREODRONH-UHFFFAOYSA-N
MW990.71 g/mol
LogP13.21
Rot. Bonds15

About 1-[[3,5-bis[[4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium

1-[[3,5-bis[[4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium (PubChem CID 123931838) has the molecular formula C54H45Cl6N6+3 and a molecular weight of 990.71 g/mol. Its IUPAC name is 1-[[3,5-bis[[4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium.

Molecular Properties

Compound Name1-[[3,5-bis[[4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium
PubChem CID123931838
Molecular FormulaC54H45Cl6N6+3
Molecular Weight990.71 g/mol
Exact Mass987.18
IUPAC Name1-[[3,5-bis[[4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium
SMILESClc1c(Cl)[n+](Cc2cc(C[n+]3cn(CCc4cccc5ccccc45)c(Cl)c3Cl)cc(C[n+]3cn(CCc4cccc5ccccc45)c(Cl)c3Cl)c2)cn1CCc1cccc2ccccc12
InChIInChI=1S/C54H45Cl6N6/c55-49-52(58)64(34-61(49)25-22-43-16-7-13-40-10-1-4-19-46(40)43)31-37-28-38(32-65-35-62(50(56)53(65)59)26-23-44-17-8-14-41-11-2-5-20-47(41)44)30-39(29-37)33-66-36-63(51(57)54(66)60)27-24-45-18-9-15-42-12-3-6-21-48(42)45/h1-21,28-30,34-36H,22-27,31-33H2/q+3
InChIKeyXMIQUZREODRONH-UHFFFAOYSA-N
XLogP13.21
TPSA26.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.71
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-(naphthalen-2-ylmethyl)imidazol-3-ium
CID 123994343
1-(2-bromoethyl)naphthalene;4,5-dichloro-1-[[3-[[4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium-1-yl]methyl]-5-[[4,5-dichloro-3-(naphthalen-1-ylmethyl)imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-(2-naphthalen-1-ylethyl)imidazol-1-ium;4,5-dichloro-1H-imidazole;4,5-dichloro-1-(2-naphthalen-1-ylethyl)imidazole;1,3,5-tris(bromomethyl)benzene
CID 162267616
4,5-dichloro-1-(2-naphthalen-1-ylethyl)imidazole
CID 90161211
1-bromodecane;1-(2-bromoethyl)naphthalene;4,5-dichloro-1-decylimidazole;4,5-dichloro-1-decyl-3-(2-naphthalen-1-ylethyl)imidazol-1-ium;4,5-dichloro-1H-imidazole;4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-nonylimidazol-3-ium;dibromide
CID 162267685
1-[2-(2-chlorophenyl)ethyl]naphthalene
CID 20686215
2-naphthalen-1-yl-N,N-bis(2-naphthalen-1-ylethyl)ethanamine
CID 129196216
1-(2-dichlorophosphorylethyl)naphthalene
CID 18630427
2-naphthalen-1-ylethoxy-oxido-oxophosphanium
CID 18979368
1-(2-naphthalen-1-ylethylsulfonyl)azetidin-3-one
CID 66827645
1-(3,3-dichloropropyl)naphthalene
CID 54458566
1-[(3-chlorophenyl)methyl]naphthalene
CID 173131881
1-(2-bromoethyl)naphthalene;hydrofluoride
CID 174588408

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis[[4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium?
The IUPAC name of 1-[[3,5-bis[[4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium (CID 123931838) is 1-[[3,5-bis[[4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium.
What is the SMILES notation for 1-[[3,5-bis[[4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium?
The canonical SMILES for 1-[[3,5-bis[[4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium is Clc1c(Cl)[n+](Cc2cc(C[n+]3cn(CCc4cccc5ccccc45)c(Cl)c3Cl)cc(C[n+]3cn(CCc4cccc5ccccc45)c(Cl)c3Cl)c2)cn1CCc1cccc2ccccc12.
What is the InChIKey of 1-[[3,5-bis[[4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium?
The InChIKey is XMIQUZREODRONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45Cl6N6/c55-49-52(58)64(34-61(49)25-22-43-16-7-13-40-10-1-4-19-46(40)43)31-37-28-38(32-65-35-62(50(56)53(65)59)26-23-44-17-8-14-41-11-2-5-20-47(41)44)30-39(29-37)33-66-36-63(51(57)54(66)60)27-24-45-18-9-15-42-12-3-6-21-48(42)45/h1-21,28-30,34-36H,22-27,31-33H2/q+3.
What are the key properties of 1-[[3,5-bis[[4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium?
1-[[3,5-bis[[4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium has a molecular weight of 990.71 g/mol, XLogP of 13.21, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis[[4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium is sourced from PubChem (CID 123931838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).