4-cyclohepta[d]imidazol-2-ylpiperazine-1-carboximidamide;trihydrate;hydroiodide

C13H23IN6O3 — CID 20507741

IUPAC4-cyclohepta[d]imidazol-2-ylpiperazine-1-carboximidamide;trihydrate;hydroiodide
SMILESI.O.O.O.[H]/N=C(\N)N1CCN(c2nc3cccccc-3n2)CC1
InChIInChI=1S/C13H16N6.HI.3H2O/c14-12(15)18-6-8-19(9-7-18)13-16-10-4-2-1-3-5-11(10)17-13;;;;/h1-5H,6-9H2,(H3,14,15);1H;3*1H2
InChIKeyDHAQOTCZVSXSPE-UHFFFAOYSA-N
MW438.27 g/mol
LogP-1.26
Rot. Bonds1

About 4-cyclohepta[d]imidazol-2-ylpiperazine-1-carboximidamide;trihydrate;hydroiodide

4-cyclohepta[d]imidazol-2-ylpiperazine-1-carboximidamide;trihydrate;hydroiodide (PubChem CID 20507741) has the molecular formula C13H23IN6O3 and a molecular weight of 438.27 g/mol. Its IUPAC name is 4-cyclohepta[d]imidazol-2-ylpiperazine-1-carboximidamide;trihydrate;hydroiodide.

Molecular Properties

Compound Name4-cyclohepta[d]imidazol-2-ylpiperazine-1-carboximidamide;trihydrate;hydroiodide
PubChem CID20507741
Molecular FormulaC13H23IN6O3
Molecular Weight438.27 g/mol
Exact Mass438.09
IUPAC Name4-cyclohepta[d]imidazol-2-ylpiperazine-1-carboximidamide;trihydrate;hydroiodide
SMILESI.O.O.O.[H]/N=C(\N)N1CCN(c2nc3cccccc-3n2)CC1
InChIInChI=1S/C13H16N6.HI.3H2O/c14-12(15)18-6-8-19(9-7-18)13-16-10-4-2-1-3-5-11(10)17-13;;;;/h1-5H,6-9H2,(H3,14,15);1H;3*1H2
InChIKeyDHAQOTCZVSXSPE-UHFFFAOYSA-N
XLogP-1.26
TPSA176.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta[d]imidazol-2-ylpiperazine-1-carboximidamide;trihydrate;hydroiodide?
The IUPAC name of 4-cyclohepta[d]imidazol-2-ylpiperazine-1-carboximidamide;trihydrate;hydroiodide (CID 20507741) is 4-cyclohepta[d]imidazol-2-ylpiperazine-1-carboximidamide;trihydrate;hydroiodide.
What is the SMILES notation for 4-cyclohepta[d]imidazol-2-ylpiperazine-1-carboximidamide;trihydrate;hydroiodide?
The canonical SMILES for 4-cyclohepta[d]imidazol-2-ylpiperazine-1-carboximidamide;trihydrate;hydroiodide is I.O.O.O.[H]/N=C(\N)N1CCN(c2nc3cccccc-3n2)CC1.
What is the InChIKey of 4-cyclohepta[d]imidazol-2-ylpiperazine-1-carboximidamide;trihydrate;hydroiodide?
The InChIKey is DHAQOTCZVSXSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6.HI.3H2O/c14-12(15)18-6-8-19(9-7-18)13-16-10-4-2-1-3-5-11(10)17-13;;;;/h1-5H,6-9H2,(H3,14,15);1H;3*1H2.
What are the key properties of 4-cyclohepta[d]imidazol-2-ylpiperazine-1-carboximidamide;trihydrate;hydroiodide?
4-cyclohepta[d]imidazol-2-ylpiperazine-1-carboximidamide;trihydrate;hydroiodide has a molecular weight of 438.27 g/mol, XLogP of -1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta[d]imidazol-2-ylpiperazine-1-carboximidamide;trihydrate;hydroiodide is sourced from PubChem (CID 20507741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).