N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide;methane

C13H23N8+ — CID 172917963

IUPACN-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide;methane
SMILESC.CC(/N=N/c1n(C)cc[n+]1C)=N\N=c1n(C)ccn1C
InChIInChI=1S/C12H19N8.CH4/c1-10(13-15-11-17(2)6-7-18(11)3)14-16-12-19(4)8-9-20(12)5;/h6-9H,1-5H3;1H4/q+1;
InChIKeyYRSPBBZJBADZKB-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.18
Rot. Bonds2

About N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide;methane

N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide;methane (PubChem CID 172917963) has the molecular formula C13H23N8+ and a molecular weight of 291.38 g/mol. Its IUPAC name is N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide;methane.

Molecular Properties

Compound NameN-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide;methane
PubChem CID172917963
Molecular FormulaC13H23N8+
Molecular Weight291.38 g/mol
Exact Mass291.20
IUPAC NameN-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide;methane
SMILESC.CC(/N=N/c1n(C)cc[n+]1C)=N\N=c1n(C)ccn1C
InChIInChI=1S/C12H19N8.CH4/c1-10(13-15-11-17(2)6-7-18(11)3)14-16-12-19(4)8-9-20(12)5;/h6-9H,1-5H3;1H4/q+1;
InChIKeyYRSPBBZJBADZKB-UHFFFAOYSA-N
XLogP1.18
TPSA68.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide chloride
CID 87206316
(1,3-dimethylimidazol-1-ium-2-yl)-ethyldiazene
CID 123294209
N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide;N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]methanimidamide;N-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]imino-N'-[(E)-[1-(2-hydroxyethyl)-2-pyridinylidene]amino]ethanimidamide;N-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]imino-N'-[[1-(2-hydroxyethyl)-2-pyridinylidene]amino]methanimidamide;N'-[(E)-[1-(2-hydroxyethyl)-2-pyridinylidene]amino]-N-(1-methylpyridin-1-ium-2-yl)iminoethanimidamide;N'-[(E)-[1-(2-hydroxyethyl)-2-pyridinylidene]amino]-N-(1-methylpyridin-1-ium-2-yl)iminomethanimidamide;N-(4-methoxy-1-methylpyridin-1-ium-2-yl)imino-N'-[(E)-(4-methoxy-1-methyl-2-pyridinylidene)amino]ethanimidamide;N-(4-methoxy-1-methylpyridin-1-ium-2-yl)imino-N'-[(E)-(4-methoxy-1-methyl-2-pyridinylidene)amino]methanimidamide;N-(1-methylpyridin-1-ium-2-yl)imino-N'-[(E)-(1-methyl-2-pyridinylidene)amino]ethanimidamide;N-(1-methylpyridin-1-ium-2-yl)imino-N'-[(1-methyl-2-pyridinylidene)amino]methanimidamide
CID 172954252
(1,3-dimethylimidazol-1-ium-2-yl)-(4-methylphenyl)diazene
CID 58785058
N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-[(5-ethyl-1-methyl-4,5-dihydroazepin-2-yl)imino]ethanimidamide
CID 172984772
N'-[(1,3-dimethylbenzimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminoethanimidamide
CID 157409641
chloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene
CID 145155356
N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminobenzenecarboximidamide chloride
CID 87730967
chloromethane;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline
CID 143053640
4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-3-methylcyclohexa-1,5-dien-1-amine
CID 126565596
1,3-dimethyl-N-(methyldiazenyl)imidazol-2-imine
CID 129064416
2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline fluoride
CID 157479592

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide;methane?
The IUPAC name of N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide;methane (CID 172917963) is N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide;methane.
What is the SMILES notation for N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide;methane?
The canonical SMILES for N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide;methane is C.CC(/N=N/c1n(C)cc[n+]1C)=N\N=c1n(C)ccn1C.
What is the InChIKey of N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide;methane?
The InChIKey is YRSPBBZJBADZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N8.CH4/c1-10(13-15-11-17(2)6-7-18(11)3)14-16-12-19(4)8-9-20(12)5;/h6-9H,1-5H3;1H4/q+1;.
What are the key properties of N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide;methane?
N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide;methane has a molecular weight of 291.38 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide;methane is sourced from PubChem (CID 172917963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).