1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium

C41H40N8+4 — CID 102053425

IUPAC1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium
SMILESC[n+]1ccn(-c2ccc(C(c3ccc(-n4cc[n+](C)c4)cc3)(c3ccc(-n4cc[n+](C)c4)cc3)c3ccc(-n4cc[n+](C)c4)cc3)cc2)c1
InChIInChI=1S/C41H40N8/c1-42-21-25-46(29-42)37-13-5-33(6-14-37)41(34-7-15-38(16-8-34)47-26-22-43(2)30-47,35-9-17-39(18-10-35)48-27-23-44(3)31-48)36-11-19-40(20-12-36)49-28-24-45(4)32-49/h5-32H,1-4H3/q+4
InChIKeyMOTUQBKBXMNMAN-UHFFFAOYSA-N
MW644.83 g/mol
LogP4.53
Rot. Bonds8

About 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium

1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium (PubChem CID 102053425) has the molecular formula C41H40N8+4 and a molecular weight of 644.83 g/mol. Its IUPAC name is 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium
PubChem CID102053425
Molecular FormulaC41H40N8+4
Molecular Weight644.83 g/mol
Exact Mass644.34
IUPAC Name1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium
SMILESC[n+]1ccn(-c2ccc(C(c3ccc(-n4cc[n+](C)c4)cc3)(c3ccc(-n4cc[n+](C)c4)cc3)c3ccc(-n4cc[n+](C)c4)cc3)cc2)c1
InChIInChI=1S/C41H40N8/c1-42-21-25-46(29-42)37-13-5-33(6-14-37)41(34-7-15-38(16-8-34)47-26-22-43(2)30-47,35-9-17-39(18-10-35)48-27-23-44(3)31-48)36-11-19-40(20-12-36)49-28-24-45(4)32-49/h5-32H,1-4H3/q+4
InChIKeyMOTUQBKBXMNMAN-UHFFFAOYSA-N
XLogP4.53
TPSA35.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.83
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium (CID 102053425) is 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium is C[n+]1ccn(-c2ccc(C(c3ccc(-n4cc[n+](C)c4)cc3)(c3ccc(-n4cc[n+](C)c4)cc3)c3ccc(-n4cc[n+](C)c4)cc3)cc2)c1.
What is the InChIKey of 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium?
The InChIKey is MOTUQBKBXMNMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N8/c1-42-21-25-46(29-42)37-13-5-33(6-14-37)41(34-7-15-38(16-8-34)47-26-22-43(2)30-47,35-9-17-39(18-10-35)48-27-23-44(3)31-48)36-11-19-40(20-12-36)49-28-24-45(4)32-49/h5-32H,1-4H3/q+4.
What are the key properties of 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium?
1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium has a molecular weight of 644.83 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium is sourced from PubChem (CID 102053425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).