N-(1-methylpyridin-1-ium-4-yl)imino-N'-[(1-methyl-4-pyridinylidene)amino]methanimidamide chloride

C13H15ClN6 — CID 69199934

IUPACN-(1-methylpyridin-1-ium-4-yl)imino-N'-[(1-methyl-4-pyridinylidene)amino]methanimidamide chloride
SMILESCn1ccc(=NN=C/N=N/c2cc[n+](C)cc2)cc1.[Cl-]
InChIInChI=1S/C13H15N6.ClH/c1-18-7-3-12(4-8-18)16-14-11-15-17-13-5-9-19(2)10-6-13;/h3-11H,1-2H3;1H/q+1;/p-1
InChIKeyWYVRTSODAMAXBT-UHFFFAOYSA-M
MW290.76 g/mol
LogP-1.52
Rot. Bonds3

About N-(1-methylpyridin-1-ium-4-yl)imino-N'-[(1-methyl-4-pyridinylidene)amino]methanimidamide chloride

N-(1-methylpyridin-1-ium-4-yl)imino-N'-[(1-methyl-4-pyridinylidene)amino]methanimidamide chloride (PubChem CID 69199934) has the molecular formula C13H15ClN6 and a molecular weight of 290.76 g/mol. Its IUPAC name is N-(1-methylpyridin-1-ium-4-yl)imino-N'-[(1-methyl-4-pyridinylidene)amino]methanimidamide chloride.

Molecular Properties

Compound NameN-(1-methylpyridin-1-ium-4-yl)imino-N'-[(1-methyl-4-pyridinylidene)amino]methanimidamide chloride
PubChem CID69199934
Molecular FormulaC13H15ClN6
Molecular Weight290.76 g/mol
Exact Mass290.10
IUPAC NameN-(1-methylpyridin-1-ium-4-yl)imino-N'-[(1-methyl-4-pyridinylidene)amino]methanimidamide chloride
SMILESCn1ccc(=NN=C/N=N/c2cc[n+](C)cc2)cc1.[Cl-]
InChIInChI=1S/C13H15N6.ClH/c1-18-7-3-12(4-8-18)16-14-11-15-17-13-5-9-19(2)10-6-13;/h3-11H,1-2H3;1H/q+1;/p-1
InChIKeyWYVRTSODAMAXBT-UHFFFAOYSA-M
XLogP-1.52
TPSA58.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.76
LogP ≤ 5-1.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyridin-1-ium-4-yl)imino-N'-[(1-methyl-4-pyridinylidene)amino]methanimidamide chloride?
The IUPAC name of N-(1-methylpyridin-1-ium-4-yl)imino-N'-[(1-methyl-4-pyridinylidene)amino]methanimidamide chloride (CID 69199934) is N-(1-methylpyridin-1-ium-4-yl)imino-N'-[(1-methyl-4-pyridinylidene)amino]methanimidamide chloride.
What is the SMILES notation for N-(1-methylpyridin-1-ium-4-yl)imino-N'-[(1-methyl-4-pyridinylidene)amino]methanimidamide chloride?
The canonical SMILES for N-(1-methylpyridin-1-ium-4-yl)imino-N'-[(1-methyl-4-pyridinylidene)amino]methanimidamide chloride is Cn1ccc(=NN=C/N=N/c2cc[n+](C)cc2)cc1.[Cl-].
What is the InChIKey of N-(1-methylpyridin-1-ium-4-yl)imino-N'-[(1-methyl-4-pyridinylidene)amino]methanimidamide chloride?
The InChIKey is WYVRTSODAMAXBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15N6.ClH/c1-18-7-3-12(4-8-18)16-14-11-15-17-13-5-9-19(2)10-6-13;/h3-11H,1-2H3;1H/q+1;/p-1.
What are the key properties of N-(1-methylpyridin-1-ium-4-yl)imino-N'-[(1-methyl-4-pyridinylidene)amino]methanimidamide chloride?
N-(1-methylpyridin-1-ium-4-yl)imino-N'-[(1-methyl-4-pyridinylidene)amino]methanimidamide chloride has a molecular weight of 290.76 g/mol, XLogP of -1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyridin-1-ium-4-yl)imino-N'-[(1-methyl-4-pyridinylidene)amino]methanimidamide chloride is sourced from PubChem (CID 69199934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).