1-[[4,5-bis(1H-imidazol-3-ium-3-ylmethyl)-2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole

C22H24N8+2 — CID 58721007

IUPAC1-[[4,5-bis(1H-imidazol-3-ium-3-ylmethyl)-2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole
SMILESc1cn(Cc2cc(C[n+]3cc[nH]c3)c(C[n+]3cc[nH]c3)cc2Cn2ccnc2)cn1
InChIInChI=1S/C22H22N8/c1-5-27(15-23-1)11-19-9-21(13-29-7-3-25-17-29)22(14-30-8-4-26-18-30)10-20(19)12-28-6-2-24-16-28/h1-10,15-18H,11-14H2/p+2
InChIKeyYSFJZLVJLAOPGF-UHFFFAOYSA-P
MW400.49 g/mol
LogP1.50
Rot. Bonds8

About 1-[[4,5-bis(1H-imidazol-3-ium-3-ylmethyl)-2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole

1-[[4,5-bis(1H-imidazol-3-ium-3-ylmethyl)-2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole (PubChem CID 58721007) has the molecular formula C22H24N8+2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 1-[[4,5-bis(1H-imidazol-3-ium-3-ylmethyl)-2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole.

Molecular Properties

Compound Name1-[[4,5-bis(1H-imidazol-3-ium-3-ylmethyl)-2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole
PubChem CID58721007
Molecular FormulaC22H24N8+2
Molecular Weight400.49 g/mol
Exact Mass400.21
IUPAC Name1-[[4,5-bis(1H-imidazol-3-ium-3-ylmethyl)-2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole
SMILESc1cn(Cc2cc(C[n+]3cc[nH]c3)c(C[n+]3cc[nH]c3)cc2Cn2ccnc2)cn1
InChIInChI=1S/C22H22N8/c1-5-27(15-23-1)11-19-9-21(13-29-7-3-25-17-29)22(14-30-8-4-26-18-30)10-20(19)12-28-6-2-24-16-28/h1-10,15-18H,11-14H2/p+2
InChIKeyYSFJZLVJLAOPGF-UHFFFAOYSA-P
XLogP1.50
TPSA74.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4,5-bis(1H-imidazol-3-ium-3-ylmethyl)-2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole?
The IUPAC name of 1-[[4,5-bis(1H-imidazol-3-ium-3-ylmethyl)-2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole (CID 58721007) is 1-[[4,5-bis(1H-imidazol-3-ium-3-ylmethyl)-2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole.
What is the SMILES notation for 1-[[4,5-bis(1H-imidazol-3-ium-3-ylmethyl)-2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole?
The canonical SMILES for 1-[[4,5-bis(1H-imidazol-3-ium-3-ylmethyl)-2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole is c1cn(Cc2cc(C[n+]3cc[nH]c3)c(C[n+]3cc[nH]c3)cc2Cn2ccnc2)cn1.
What is the InChIKey of 1-[[4,5-bis(1H-imidazol-3-ium-3-ylmethyl)-2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole?
The InChIKey is YSFJZLVJLAOPGF-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H22N8/c1-5-27(15-23-1)11-19-9-21(13-29-7-3-25-17-29)22(14-30-8-4-26-18-30)10-20(19)12-28-6-2-24-16-28/h1-10,15-18H,11-14H2/p+2.
What are the key properties of 1-[[4,5-bis(1H-imidazol-3-ium-3-ylmethyl)-2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole?
1-[[4,5-bis(1H-imidazol-3-ium-3-ylmethyl)-2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole has a molecular weight of 400.49 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,5-bis(1H-imidazol-3-ium-3-ylmethyl)-2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole is sourced from PubChem (CID 58721007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).