N-cyano-N'-(1,1-dimethyl-2H-pyridin-1-ium-6-yl)methanimidamide

C9H13N4+ — CID 91490293

IUPACN-cyano-N'-(1,1-dimethyl-2H-pyridin-1-ium-6-yl)methanimidamide
SMILESC[N+]1(C)CC=CC=C1N=CNC#N
InChIInChI=1S/C9H13N4/c1-13(2)6-4-3-5-9(13)12-8-11-7-10/h3-5,8H,6H2,1-2H3,(H,11,12)/q+1
InChIKeyPGMNKNLJVPWMLR-UHFFFAOYSA-N
MW177.23 g/mol
LogP0.57
Rot. Bonds2

About N-cyano-N'-(1,1-dimethyl-2H-pyridin-1-ium-6-yl)methanimidamide

N-cyano-N'-(1,1-dimethyl-2H-pyridin-1-ium-6-yl)methanimidamide (PubChem CID 91490293) has the molecular formula C9H13N4+ and a molecular weight of 177.23 g/mol. Its IUPAC name is N-cyano-N'-(1,1-dimethyl-2H-pyridin-1-ium-6-yl)methanimidamide.

Molecular Properties

Compound NameN-cyano-N'-(1,1-dimethyl-2H-pyridin-1-ium-6-yl)methanimidamide
PubChem CID91490293
Molecular FormulaC9H13N4+
Molecular Weight177.23 g/mol
Exact Mass177.11
IUPAC NameN-cyano-N'-(1,1-dimethyl-2H-pyridin-1-ium-6-yl)methanimidamide
SMILESC[N+]1(C)CC=CC=C1N=CNC#N
InChIInChI=1S/C9H13N4/c1-13(2)6-4-3-5-9(13)12-8-11-7-10/h3-5,8H,6H2,1-2H3,(H,11,12)/q+1
InChIKeyPGMNKNLJVPWMLR-UHFFFAOYSA-N
XLogP0.57
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-cyano-1-methyl-1-(2H-pyridin-1-ylmethyl)guanidine
CID 19989950
1-cyano-2-methyl-3-(2H-pyridin-1-ylmethyl)guanidine
CID 23171098
1-cyano-2-(2H-pyridin-1-ylmethyl)guanidine
CID 54351643
1-cyano-1-methyl-2-(2H-pyridin-1-ylmethyl)guanidine
CID 54547998
N'-(1,2-dihydropyridin-2-yl)-N,N-dimethylmethanimidamide
CID 57687396
N'-(1,2-dihydropyridin-2-yl)-N,N-dimethylmethanimidamide
CID 76593341
N-cyano-N'-(1,1,5-trimethyl-2H-pyridin-1-ium-6-yl)methanimidamide
CID 91608428
N'-[(Z)-but-2-enyl]-N-[1-(methylideneamino)ethenyl]methanimidamide
CID 167218593

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-(1,1-dimethyl-2H-pyridin-1-ium-6-yl)methanimidamide?
The IUPAC name of N-cyano-N'-(1,1-dimethyl-2H-pyridin-1-ium-6-yl)methanimidamide (CID 91490293) is N-cyano-N'-(1,1-dimethyl-2H-pyridin-1-ium-6-yl)methanimidamide.
What is the SMILES notation for N-cyano-N'-(1,1-dimethyl-2H-pyridin-1-ium-6-yl)methanimidamide?
The canonical SMILES for N-cyano-N'-(1,1-dimethyl-2H-pyridin-1-ium-6-yl)methanimidamide is C[N+]1(C)CC=CC=C1N=CNC#N.
What is the InChIKey of N-cyano-N'-(1,1-dimethyl-2H-pyridin-1-ium-6-yl)methanimidamide?
The InChIKey is PGMNKNLJVPWMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N4/c1-13(2)6-4-3-5-9(13)12-8-11-7-10/h3-5,8H,6H2,1-2H3,(H,11,12)/q+1.
What are the key properties of N-cyano-N'-(1,1-dimethyl-2H-pyridin-1-ium-6-yl)methanimidamide?
N-cyano-N'-(1,1-dimethyl-2H-pyridin-1-ium-6-yl)methanimidamide has a molecular weight of 177.23 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-(1,1-dimethyl-2H-pyridin-1-ium-6-yl)methanimidamide is sourced from PubChem (CID 91490293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).