2-[(E)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]-1-nitroguanidine

C16H16N7O2+ — CID 172952986

IUPAC2-[(E)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]-1-nitroguanidine
SMILESCn1c(-c2ccc(/C=N/N=C(N)N[N+](=O)[O-])cc2)c[n+]2ccccc12
InChIInChI=1S/C16H16N7O2/c1-21-14(11-22-9-3-2-4-15(21)22)13-7-5-12(6-8-13)10-18-19-16(17)20-23(24)25/h2-11H,1H3,(H3,17,19,20)/q+1/b18-10+
InChIKeyQALIKDXFQVWCTR-VCHYOVAHSA-N
MW338.35 g/mol
LogP0.86
Rot. Bonds4

About 2-[(E)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]-1-nitroguanidine

2-[(E)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]-1-nitroguanidine (PubChem CID 172952986) has the molecular formula C16H16N7O2+ and a molecular weight of 338.35 g/mol. Its IUPAC name is 2-[(E)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]-1-nitroguanidine.

Molecular Properties

Compound Name2-[(E)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]-1-nitroguanidine
PubChem CID172952986
Molecular FormulaC16H16N7O2+
Molecular Weight338.35 g/mol
Exact Mass338.14
IUPAC Name2-[(E)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]-1-nitroguanidine
SMILESCn1c(-c2ccc(/C=N/N=C(N)N[N+](=O)[O-])cc2)c[n+]2ccccc12
InChIInChI=1S/C16H16N7O2/c1-21-14(11-22-9-3-2-4-15(21)22)13-7-5-12(6-8-13)10-18-19-16(17)20-23(24)25/h2-11H,1H3,(H3,17,19,20)/q+1/b18-10+
InChIKeyQALIKDXFQVWCTR-VCHYOVAHSA-N
XLogP0.86
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[4-(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]-1-nitroguanidine
CID 46877408
2-[(Z)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]guanidine
CID 6076678
(E)-1-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]-N-[(E)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]methanimine bromide
CID 54611300
N'-[[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide
CID 5487999
2-[6-[[amino-[(2E)-2-[[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylidene]hydrazinyl]methylidene]amino]hexyl]-1-[(E)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]guanidine;iodide;hydroiodide
CID 54598337
2-[(E)-[4-(1,7-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide
CID 172986443
1-nitro-2-[(Z)-(4-nitrophenyl)methylideneamino]guanidine
CID 6765521
1-hydroxy-2-[(E)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine
CID 53318130
1-hydroxy-2-[(E)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;bromide;hydrobromide
CID 53318129
1-[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]-2-[(E)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;chloride;hydrochloride
CID 54602005
2-[(E)-[4-(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]-1,1-dimethylguanidine;bromide;hydrobromide
CID 172923247
2-[(2-hydroxyphenyl)methylideneamino]-1-nitroguanidine
CID 141229523

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]-1-nitroguanidine?
The IUPAC name of 2-[(E)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]-1-nitroguanidine (CID 172952986) is 2-[(E)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]-1-nitroguanidine.
What is the SMILES notation for 2-[(E)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]-1-nitroguanidine?
The canonical SMILES for 2-[(E)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]-1-nitroguanidine is Cn1c(-c2ccc(/C=N/N=C(N)N[N+](=O)[O-])cc2)c[n+]2ccccc12.
What is the InChIKey of 2-[(E)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]-1-nitroguanidine?
The InChIKey is QALIKDXFQVWCTR-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H16N7O2/c1-21-14(11-22-9-3-2-4-15(21)22)13-7-5-12(6-8-13)10-18-19-16(17)20-23(24)25/h2-11H,1H3,(H3,17,19,20)/q+1/b18-10+.
What are the key properties of 2-[(E)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]-1-nitroguanidine?
2-[(E)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]-1-nitroguanidine has a molecular weight of 338.35 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]-1-nitroguanidine is sourced from PubChem (CID 172952986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).