4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium

C51H53N2+ — CID 155316522

IUPAC4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium
SMILESCc1cc([C@H](C)c2ccccc2)c(-n2c[n+](-c3c([C@H](C)c4ccccc4)cc(C)cc3[C@H](C)c3ccccc3)c(C)c2C)c([C@H](C)c2ccccc2)c1
InChIInChI=1S/C51H53N2/c1-34-29-46(36(3)42-21-13-9-14-22-42)50(47(30-34)37(4)43-23-15-10-16-24-43)52-33-53(41(8)40(52)7)51-48(38(5)44-25-17-11-18-26-44)31-35(2)32-49(51)39(6)45-27-19-12-20-28-45/h9-33,36-39H,1-8H3/q+1/t36-,37-,38-,39-/m1/s1
InChIKeyBRZSPILXHCEHCC-WRCAVZGJSA-N
MW694.00 g/mol
LogP12.59
Rot. Bonds10

About 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium

4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium (PubChem CID 155316522) has the molecular formula C51H53N2+ and a molecular weight of 694.00 g/mol. Its IUPAC name is 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium.

Molecular Properties

Compound Name4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium
PubChem CID155316522
Molecular FormulaC51H53N2+
Molecular Weight694.00 g/mol
Exact Mass693.42
IUPAC Name4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium
SMILESCc1cc([C@H](C)c2ccccc2)c(-n2c[n+](-c3c([C@H](C)c4ccccc4)cc(C)cc3[C@H](C)c3ccccc3)c(C)c2C)c([C@H](C)c2ccccc2)c1
InChIInChI=1S/C51H53N2/c1-34-29-46(36(3)42-21-13-9-14-22-42)50(47(30-34)37(4)43-23-15-10-16-24-43)52-33-53(41(8)40(52)7)51-48(38(5)44-25-17-11-18-26-44)31-35(2)32-49(51)39(6)45-27-19-12-20-28-45/h9-33,36-39H,1-8H3/q+1/t36-,37-,38-,39-/m1/s1
InChIKeyBRZSPILXHCEHCC-WRCAVZGJSA-N
XLogP12.59
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.00
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium?
The IUPAC name of 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium (CID 155316522) is 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium.
What is the SMILES notation for 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium?
The canonical SMILES for 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium is Cc1cc([C@H](C)c2ccccc2)c(-n2c[n+](-c3c([C@H](C)c4ccccc4)cc(C)cc3[C@H](C)c3ccccc3)c(C)c2C)c([C@H](C)c2ccccc2)c1.
What is the InChIKey of 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium?
The InChIKey is BRZSPILXHCEHCC-WRCAVZGJSA-N. The full InChI is InChI=1S/C51H53N2/c1-34-29-46(36(3)42-21-13-9-14-22-42)50(47(30-34)37(4)43-23-15-10-16-24-43)52-33-53(41(8)40(52)7)51-48(38(5)44-25-17-11-18-26-44)31-35(2)32-49(51)39(6)45-27-19-12-20-28-45/h9-33,36-39H,1-8H3/q+1/t36-,37-,38-,39-/m1/s1.
What are the key properties of 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium?
4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium has a molecular weight of 694.00 g/mol, XLogP of 12.59, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazol-1-ium is sourced from PubChem (CID 155316522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).