1,2-bis(1-methylpyridin-1-ium-3-yl)guanidine diiodide

C13H17I2N5 — CID 71396424

IUPAC1,2-bis(1-methylpyridin-1-ium-3-yl)guanidine diiodide
SMILESC[n+]1cccc(/N=C(\N)Nc2ccc[n+](C)c2)c1.[I-].[I-]
InChIInChI=1S/C13H17N5.2HI/c1-17-7-3-5-11(9-17)15-13(14)16-12-6-4-8-18(2)10-12;;/h3-10H,1-2H3,(H3,14,15,16);2*1H/q+2;;/p-2
InChIKeyZUTNFSYNUAHDCF-UHFFFAOYSA-L
MW497.12 g/mol
LogP-5.60
Rot. Bonds2

About 1,2-bis(1-methylpyridin-1-ium-3-yl)guanidine diiodide

1,2-bis(1-methylpyridin-1-ium-3-yl)guanidine diiodide (PubChem CID 71396424) has the molecular formula C13H17I2N5 and a molecular weight of 497.12 g/mol. Its IUPAC name is 1,2-bis(1-methylpyridin-1-ium-3-yl)guanidine diiodide.

Molecular Properties

Compound Name1,2-bis(1-methylpyridin-1-ium-3-yl)guanidine diiodide
PubChem CID71396424
Molecular FormulaC13H17I2N5
Molecular Weight497.12 g/mol
Exact Mass496.96
IUPAC Name1,2-bis(1-methylpyridin-1-ium-3-yl)guanidine diiodide
SMILESC[n+]1cccc(/N=C(\N)Nc2ccc[n+](C)c2)c1.[I-].[I-]
InChIInChI=1S/C13H17N5.2HI/c1-17-7-3-5-11(9-17)15-13(14)16-12-6-4-8-18(2)10-12;;/h3-10H,1-2H3,(H3,14,15,16);2*1H/q+2;;/p-2
InChIKeyZUTNFSYNUAHDCF-UHFFFAOYSA-L
XLogP-5.60
TPSA58.17 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.12
LogP ≤ 5-5.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(1-methylpyridin-1-ium-3-yl)guanidine diiodide?
The IUPAC name of 1,2-bis(1-methylpyridin-1-ium-3-yl)guanidine diiodide (CID 71396424) is 1,2-bis(1-methylpyridin-1-ium-3-yl)guanidine diiodide.
What is the SMILES notation for 1,2-bis(1-methylpyridin-1-ium-3-yl)guanidine diiodide?
The canonical SMILES for 1,2-bis(1-methylpyridin-1-ium-3-yl)guanidine diiodide is C[n+]1cccc(/N=C(\N)Nc2ccc[n+](C)c2)c1.[I-].[I-].
What is the InChIKey of 1,2-bis(1-methylpyridin-1-ium-3-yl)guanidine diiodide?
The InChIKey is ZUTNFSYNUAHDCF-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H17N5.2HI/c1-17-7-3-5-11(9-17)15-13(14)16-12-6-4-8-18(2)10-12;;/h3-10H,1-2H3,(H3,14,15,16);2*1H/q+2;;/p-2.
What are the key properties of 1,2-bis(1-methylpyridin-1-ium-3-yl)guanidine diiodide?
1,2-bis(1-methylpyridin-1-ium-3-yl)guanidine diiodide has a molecular weight of 497.12 g/mol, XLogP of -5.60, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(1-methylpyridin-1-ium-3-yl)guanidine diiodide is sourced from PubChem (CID 71396424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).