N'-[(1,3-dimethylbenzimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminoethanimidamide

C17H20N7+ — CID 157409641

IUPACN'-[(1,3-dimethylbenzimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminoethanimidamide
SMILESCC(=NN=c1n(C)c2ccccc2n1C)/N=N/c1cc[n+](C)cc1
InChIInChI=1S/C17H20N7/c1-13(18-20-14-9-11-22(2)12-10-14)19-21-17-23(3)15-7-5-6-8-16(15)24(17)4/h5-12H,1-4H3/q+1
InChIKeyUOMVTTKLZMZOOU-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.36
Rot. Bonds2

About N'-[(1,3-dimethylbenzimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminoethanimidamide

N'-[(1,3-dimethylbenzimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminoethanimidamide (PubChem CID 157409641) has the molecular formula C17H20N7+ and a molecular weight of 322.40 g/mol. Its IUPAC name is N'-[(1,3-dimethylbenzimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminoethanimidamide.

Molecular Properties

Compound NameN'-[(1,3-dimethylbenzimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminoethanimidamide
PubChem CID157409641
Molecular FormulaC17H20N7+
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC NameN'-[(1,3-dimethylbenzimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminoethanimidamide
SMILESCC(=NN=c1n(C)c2ccccc2n1C)/N=N/c1cc[n+](C)cc1
InChIInChI=1S/C17H20N7/c1-13(18-20-14-9-11-22(2)12-10-14)19-21-17-23(3)15-7-5-6-8-16(15)24(17)4/h5-12H,1-4H3/q+1
InChIKeyUOMVTTKLZMZOOU-UHFFFAOYSA-N
XLogP2.36
TPSA63.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-dimethylbenzimidazol-2-ylidene)amino]-2-methyl-N-(1-methylpyridin-1-ium-4-yl)iminopropanimidamide
CID 158512571
N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminobenzenecarboximidamide chloride
CID 87730967
N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide;methane
CID 172917963
N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide chloride
CID 87206316
1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine
CID 57166233
1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine perchlorate
CID 87071233
4-[[4-[(1-methylpyridin-1-ium-4-yl)diazenyl]naphthalen-1-yl]diazenyl]aniline
CID 131885167
7,8-dimethyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-triene
CID 89317326
N-(1-methylpyridin-1-ium-4-yl)imino-N'-[(1-methyl-4-pyridinylidene)amino]methanimidamide chloride
CID 69199934
[(1,3-dimethylbenzimidazol-2-ylidene)amino]-hydroxy-methoxy-methylphosphanium
CID 178148251
N'-[(1,3-dimethylimidazol-2-ylidene)amino]-N-[(5-ethyl-1-methyl-4,5-dihydroazepin-2-yl)imino]ethanimidamide
CID 172984772
1-(4-chlorophenyl)-3-(1,3-dimethylbenzimidazol-2-ylidene)thiourea
CID 20521438

Frequently Asked Questions

What is the IUPAC name of N'-[(1,3-dimethylbenzimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminoethanimidamide?
The IUPAC name of N'-[(1,3-dimethylbenzimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminoethanimidamide (CID 157409641) is N'-[(1,3-dimethylbenzimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminoethanimidamide.
What is the SMILES notation for N'-[(1,3-dimethylbenzimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminoethanimidamide?
The canonical SMILES for N'-[(1,3-dimethylbenzimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminoethanimidamide is CC(=NN=c1n(C)c2ccccc2n1C)/N=N/c1cc[n+](C)cc1.
What is the InChIKey of N'-[(1,3-dimethylbenzimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminoethanimidamide?
The InChIKey is UOMVTTKLZMZOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N7/c1-13(18-20-14-9-11-22(2)12-10-14)19-21-17-23(3)15-7-5-6-8-16(15)24(17)4/h5-12H,1-4H3/q+1.
What are the key properties of N'-[(1,3-dimethylbenzimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminoethanimidamide?
N'-[(1,3-dimethylbenzimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminoethanimidamide has a molecular weight of 322.40 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1,3-dimethylbenzimidazol-2-ylidene)amino]-N-(1-methylpyridin-1-ium-4-yl)iminoethanimidamide is sourced from PubChem (CID 157409641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).