bis(1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole);tetrahydrate

C28H36N8O4 — CID 139060553

IUPACbis(1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole);tetrahydrate
SMILESO.O.O.O.c1cn(Cc2ccc(Cn3ccnc3)cc2)cn1.c1cn(Cc2ccc(Cn3ccnc3)cc2)cn1
InChIInChI=1S/2C14H14N4.4H2O/c2*1-2-14(10-18-8-6-16-12-18)4-3-13(1)9-17-7-5-15-11-17;;;;/h2*1-8,11-12H,9-10H2;4*1H2
InChIKeyZACKIWYZPVLRPM-UHFFFAOYSA-N
MW548.65 g/mol
LogP1.05
Rot. Bonds8

About bis(1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole);tetrahydrate

bis(1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole);tetrahydrate (PubChem CID 139060553) has the molecular formula C28H36N8O4 and a molecular weight of 548.65 g/mol. Its IUPAC name is bis(1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole);tetrahydrate.

Molecular Properties

Compound Namebis(1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole);tetrahydrate
PubChem CID139060553
Molecular FormulaC28H36N8O4
Molecular Weight548.65 g/mol
Exact Mass548.29
IUPAC Namebis(1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole);tetrahydrate
SMILESO.O.O.O.c1cn(Cc2ccc(Cn3ccnc3)cc2)cn1.c1cn(Cc2ccc(Cn3ccnc3)cc2)cn1
InChIInChI=1S/2C14H14N4.4H2O/c2*1-2-14(10-18-8-6-16-12-18)4-3-13(1)9-17-7-5-15-11-17;;;;/h2*1-8,11-12H,9-10H2;4*1H2
InChIKeyZACKIWYZPVLRPM-UHFFFAOYSA-N
XLogP1.05
TPSA197.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole);tetrahydrate?
The IUPAC name of bis(1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole);tetrahydrate (CID 139060553) is bis(1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole);tetrahydrate.
What is the SMILES notation for bis(1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole);tetrahydrate?
The canonical SMILES for bis(1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole);tetrahydrate is O.O.O.O.c1cn(Cc2ccc(Cn3ccnc3)cc2)cn1.c1cn(Cc2ccc(Cn3ccnc3)cc2)cn1.
What is the InChIKey of bis(1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole);tetrahydrate?
The InChIKey is ZACKIWYZPVLRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14N4.4H2O/c2*1-2-14(10-18-8-6-16-12-18)4-3-13(1)9-17-7-5-15-11-17;;;;/h2*1-8,11-12H,9-10H2;4*1H2.
What are the key properties of bis(1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole);tetrahydrate?
bis(1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole);tetrahydrate has a molecular weight of 548.65 g/mol, XLogP of 1.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole);tetrahydrate is sourced from PubChem (CID 139060553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).