1-[3-imidazol-1-yl-2,2-bis(imidazol-1-ylmethyl)propyl]imidazole;pentahydrate

C17H30N8O5 — CID 139144958

IUPAC1-[3-imidazol-1-yl-2,2-bis(imidazol-1-ylmethyl)propyl]imidazole;pentahydrate
SMILESO.O.O.O.O.c1cn(CC(Cn2ccnc2)(Cn2ccnc2)Cn2ccnc2)cn1
InChIInChI=1S/C17H20N8.5H2O/c1-5-22(13-18-1)9-17(10-23-6-2-19-14-23,11-24-7-3-20-15-24)12-25-8-4-21-16-25;;;;;/h1-8,13-16H,9-12H2;5*1H2
InChIKeyNGAPLYKYGUGZKK-UHFFFAOYSA-N
MW426.48 g/mol
LogP-2.56
Rot. Bonds8

About 1-[3-imidazol-1-yl-2,2-bis(imidazol-1-ylmethyl)propyl]imidazole;pentahydrate

1-[3-imidazol-1-yl-2,2-bis(imidazol-1-ylmethyl)propyl]imidazole;pentahydrate (PubChem CID 139144958) has the molecular formula C17H30N8O5 and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-[3-imidazol-1-yl-2,2-bis(imidazol-1-ylmethyl)propyl]imidazole;pentahydrate.

Molecular Properties

Compound Name1-[3-imidazol-1-yl-2,2-bis(imidazol-1-ylmethyl)propyl]imidazole;pentahydrate
PubChem CID139144958
Molecular FormulaC17H30N8O5
Molecular Weight426.48 g/mol
Exact Mass426.23
IUPAC Name1-[3-imidazol-1-yl-2,2-bis(imidazol-1-ylmethyl)propyl]imidazole;pentahydrate
SMILESO.O.O.O.O.c1cn(CC(Cn2ccnc2)(Cn2ccnc2)Cn2ccnc2)cn1
InChIInChI=1S/C17H20N8.5H2O/c1-5-22(13-18-1)9-17(10-23-6-2-19-14-23,11-24-7-3-20-15-24)12-25-8-4-21-16-25;;;;;/h1-8,13-16H,9-12H2;5*1H2
InChIKeyNGAPLYKYGUGZKK-UHFFFAOYSA-N
XLogP-2.56
TPSA228.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 5-2.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,2,2-trifluoroethyl)imidazole
CID 13288518
1-imidazol-1-yl-N,N,2-trimethylpropan-2-amine
CID 3062753
1-imidazol-1-yl-2,3-dimethylbutan-2-ol
CID 114447498
3-imidazol-1-yl-2,2-dimethylpropanoic acid
CID 59815669
1-(2,2,2-triphenylethyl)imidazole
CID 53325760
copper;1-ethylimidazole
CID 118057388
1-ethylimidazole;hydroiodide
CID 66751695
calcium;hydride;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid
CID 173032370
disodium;(1-hydroxy-2-imidazol-1-yl-1-phosphonatoethyl)phosphonic acid;tetrahydrate
CID 21123000
N-(1-imidazol-1-yl-2-methylpropan-2-yl)sulfamoyl chloride
CID 55280057
3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 19864194
2-imidazol-1-ylethanol
CID 159023310

Frequently Asked Questions

What is the IUPAC name of 1-[3-imidazol-1-yl-2,2-bis(imidazol-1-ylmethyl)propyl]imidazole;pentahydrate?
The IUPAC name of 1-[3-imidazol-1-yl-2,2-bis(imidazol-1-ylmethyl)propyl]imidazole;pentahydrate (CID 139144958) is 1-[3-imidazol-1-yl-2,2-bis(imidazol-1-ylmethyl)propyl]imidazole;pentahydrate.
What is the SMILES notation for 1-[3-imidazol-1-yl-2,2-bis(imidazol-1-ylmethyl)propyl]imidazole;pentahydrate?
The canonical SMILES for 1-[3-imidazol-1-yl-2,2-bis(imidazol-1-ylmethyl)propyl]imidazole;pentahydrate is O.O.O.O.O.c1cn(CC(Cn2ccnc2)(Cn2ccnc2)Cn2ccnc2)cn1.
What is the InChIKey of 1-[3-imidazol-1-yl-2,2-bis(imidazol-1-ylmethyl)propyl]imidazole;pentahydrate?
The InChIKey is NGAPLYKYGUGZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8.5H2O/c1-5-22(13-18-1)9-17(10-23-6-2-19-14-23,11-24-7-3-20-15-24)12-25-8-4-21-16-25;;;;;/h1-8,13-16H,9-12H2;5*1H2.
What are the key properties of 1-[3-imidazol-1-yl-2,2-bis(imidazol-1-ylmethyl)propyl]imidazole;pentahydrate?
1-[3-imidazol-1-yl-2,2-bis(imidazol-1-ylmethyl)propyl]imidazole;pentahydrate has a molecular weight of 426.48 g/mol, XLogP of -2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-imidazol-1-yl-2,2-bis(imidazol-1-ylmethyl)propyl]imidazole;pentahydrate is sourced from PubChem (CID 139144958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).