1-[[3,5-bis[[4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium

C54H45Cl6N6+3 — CID 86719619

IUPAC1-[[3,5-bis[[4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium
SMILESCc1c(Cn2c[n+](Cc3ccc4ccccc4c3)c(Cl)c2Cl)c(C)c(Cn2c[n+](Cc3ccc4ccccc4c3)c(Cl)c2Cl)c(C)c1Cn1c[n+](Cc2ccc3ccccc3c2)c(Cl)c1Cl
InChIInChI=1S/C54H45Cl6N6/c1-34-46(28-64-31-61(49(55)52(64)58)25-37-16-19-40-10-4-7-13-43(40)22-37)35(2)48(30-66-33-63(51(57)54(66)60)27-39-18-21-42-12-6-9-15-45(42)24-39)36(3)47(34)29-65-32-62(50(56)53(65)59)26-38-17-20-41-11-5-8-14-44(41)23-38/h4-24,31-33H,25-30H2,1-3H3/q+3
InChIKeyMDPYKERKRSSYIK-UHFFFAOYSA-N
MW990.71 g/mol
LogP13.55
Rot. Bonds12

About 1-[[3,5-bis[[4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium

1-[[3,5-bis[[4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium (PubChem CID 86719619) 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-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium.

Molecular Properties

Compound Name1-[[3,5-bis[[4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium
PubChem CID86719619
Molecular FormulaC54H45Cl6N6+3
Molecular Weight990.71 g/mol
Exact Mass987.18
IUPAC Name1-[[3,5-bis[[4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium
SMILESCc1c(Cn2c[n+](Cc3ccc4ccccc4c3)c(Cl)c2Cl)c(C)c(Cn2c[n+](Cc3ccc4ccccc4c3)c(Cl)c2Cl)c(C)c1Cn1c[n+](Cc2ccc3ccccc3c2)c(Cl)c1Cl
InChIInChI=1S/C54H45Cl6N6/c1-34-46(28-64-31-61(49(55)52(64)58)25-37-16-19-40-10-4-7-13-43(40)22-37)35(2)48(30-66-33-63(51(57)54(66)60)27-39-18-21-42-12-6-9-15-45(42)24-39)36(3)47(34)29-65-32-62(50(56)53(65)59)26-38-17-20-41-11-5-8-14-44(41)23-38/h4-24,31-33H,25-30H2,1-3H3/q+3
InChIKeyMDPYKERKRSSYIK-UHFFFAOYSA-N
XLogP13.55
TPSA26.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.71
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[3,5-bis[[4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium with MolForge

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Related Compounds

4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-(naphthalen-2-ylmethyl)imidazol-3-ium
CID 123994343
4,5-dichloro-1-[[3-[[4,5-dichloro-3-(2-naphthalen-2-ylethyl)imidazol-1-ium-1-yl]methyl]-5-[[4,5-dichloro-1-(2-naphthalen-2-ylethyl)-3H-pyrrol-1-ium-3-yl]methyl]-2,4,6-trimethylphenyl]methyl]-3-(2-naphthalen-2-ylethyl)imidazol-1-ium
CID 140641890
1-(naphthalen-2-ylmethyl)quinolin-1-ium
CID 139742100
2-amino-7,9-bis(naphthalen-2-ylmethyl)-1H-purin-9-ium-6-one
CID 135423370
6-chloro-3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium bromide
CID 13154589
2-amino-9-(naphthalen-2-ylmethyl)-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-6-one bromide
CID 135530624
2-[3-[[3,5-bis[[3-(carboxymethyl)-4,5-dichloroimidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloroimidazol-3-ium-1-yl]acetic acid
CID 140641884
2-(naphthalen-2-ylmethyl)naphthalene
CID 14123480
2-chloro-1-(naphthalen-2-ylmethyl)imidazole
CID 141349461
1-[[3,5-bis(indol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]indole
CID 102177432
2-(11-naphthalen-2-ylundecyl)naphthalene
CID 86035863
2-(fluoromethyl)anthracene
CID 175235135

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis[[4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium?
The IUPAC name of 1-[[3,5-bis[[4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium (CID 86719619) is 1-[[3,5-bis[[4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium.
What is the SMILES notation for 1-[[3,5-bis[[4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium?
The canonical SMILES for 1-[[3,5-bis[[4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium is Cc1c(Cn2c[n+](Cc3ccc4ccccc4c3)c(Cl)c2Cl)c(C)c(Cn2c[n+](Cc3ccc4ccccc4c3)c(Cl)c2Cl)c(C)c1Cn1c[n+](Cc2ccc3ccccc3c2)c(Cl)c1Cl.
What is the InChIKey of 1-[[3,5-bis[[4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium?
The InChIKey is MDPYKERKRSSYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45Cl6N6/c1-34-46(28-64-31-61(49(55)52(64)58)25-37-16-19-40-10-4-7-13-43(40)22-37)35(2)48(30-66-33-63(51(57)54(66)60)27-39-18-21-42-12-6-9-15-45(42)24-39)36(3)47(34)29-65-32-62(50(56)53(65)59)26-38-17-20-41-11-5-8-14-44(41)23-38/h4-24,31-33H,25-30H2,1-3H3/q+3.
What are the key properties of 1-[[3,5-bis[[4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium?
1-[[3,5-bis[[4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium has a molecular weight of 990.71 g/mol, XLogP of 13.55, 12 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-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium is sourced from PubChem (CID 86719619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).