1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium

C36H48N12+6 — CID 101387085

IUPAC1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
SMILESC[n+]1ccn(Cc2c(Cn3cc[n+](C)c3)c(Cn3cc[n+](C)c3)c(Cn3cc[n+](C)c3)c(Cn3cc[n+](C)c3)c2Cn2cc[n+](C)c2)c1
InChIInChI=1S/C36H48N12/c1-37-7-13-43(25-37)19-31-32(20-44-14-8-38(2)26-44)34(22-46-16-10-40(4)28-46)36(24-48-18-12-42(6)30-48)35(23-47-17-11-41(5)29-47)33(31)21-45-15-9-39(3)27-45/h7-18,25-30H,19-24H2,1-6H3/q+6
InChIKeyFYBKSRGWGXXQBM-UHFFFAOYSA-N
MW648.86 g/mol
LogP-0.27
Rot. Bonds12

About 1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium

1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium (PubChem CID 101387085) has the molecular formula C36H48N12+6 and a molecular weight of 648.86 g/mol. Its IUPAC name is 1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
PubChem CID101387085
Molecular FormulaC36H48N12+6
Molecular Weight648.86 g/mol
Exact Mass648.41
IUPAC Name1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
SMILESC[n+]1ccn(Cc2c(Cn3cc[n+](C)c3)c(Cn3cc[n+](C)c3)c(Cn3cc[n+](C)c3)c(Cn3cc[n+](C)c3)c2Cn2cc[n+](C)c2)c1
InChIInChI=1S/C36H48N12/c1-37-7-13-43(25-37)19-31-32(20-44-14-8-38(2)26-44)34(22-46-16-10-40(4)28-46)36(24-48-18-12-42(6)30-48)35(23-47-17-11-41(5)29-47)33(31)21-45-15-9-39(3)27-45/h7-18,25-30H,19-24H2,1-6H3/q+6
InChIKeyFYBKSRGWGXXQBM-UHFFFAOYSA-N
XLogP-0.27
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.86
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium (CID 101387085) is 1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium is C[n+]1ccn(Cc2c(Cn3cc[n+](C)c3)c(Cn3cc[n+](C)c3)c(Cn3cc[n+](C)c3)c(Cn3cc[n+](C)c3)c2Cn2cc[n+](C)c2)c1.
What is the InChIKey of 1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium?
The InChIKey is FYBKSRGWGXXQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N12/c1-37-7-13-43(25-37)19-31-32(20-44-14-8-38(2)26-44)34(22-46-16-10-40(4)28-46)36(24-48-18-12-42(6)30-48)35(23-47-17-11-41(5)29-47)33(31)21-45-15-9-39(3)27-45/h7-18,25-30H,19-24H2,1-6H3/q+6.
What are the key properties of 1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium?
1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium has a molecular weight of 648.86 g/mol, XLogP of -0.27, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium is sourced from PubChem (CID 101387085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).