5,6-diisocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium

C17H13N4+ — CID 153430561

IUPAC5,6-diisocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium
SMILES[C-]#[N+]c1cc2c(cc1[N+]#[C-])[n+](C)cn2-c1cccc(C)c1
InChIInChI=1S/C17H13N4/c1-12-6-5-7-13(8-12)21-11-20(4)16-9-14(18-2)15(19-3)10-17(16)21/h5-11H,1,4H3/q+1
InChIKeyMXLPXEABSOQJDA-UHFFFAOYSA-N
MW273.32 g/mol
LogP3.87
Rot. Bonds1

About 5,6-diisocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium

5,6-diisocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium (PubChem CID 153430561) has the molecular formula C17H13N4+ and a molecular weight of 273.32 g/mol. Its IUPAC name is 5,6-diisocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium.

Molecular Properties

Compound Name5,6-diisocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium
PubChem CID153430561
Molecular FormulaC17H13N4+
Molecular Weight273.32 g/mol
Exact Mass273.11
IUPAC Name5,6-diisocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium
SMILES[C-]#[N+]c1cc2c(cc1[N+]#[C-])[n+](C)cn2-c1cccc(C)c1
InChIInChI=1S/C17H13N4/c1-12-6-5-7-13(8-12)21-11-20(4)16-9-14(18-2)15(19-3)10-17(16)21/h5-11H,1,4H3/q+1
InChIKeyMXLPXEABSOQJDA-UHFFFAOYSA-N
XLogP3.87
TPSA17.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-isocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium
CID 153430471
6-isocyano-1-(3-methylphenyl)benzimidazole
CID 153430572
1-isocyano-2-(3-methylphenyl)benzene
CID 165176431
5-azido-1-(3-methylphenyl)benzimidazole
CID 169325293
1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium
CID 102307018
2,5-dimethyl-1-(3-methylphenyl)pyrrolidine
CID 90931230
1,3,5-trimethylbenzimidazol-1-ium
CID 125479666
1-(diisocyanomethyl)-3-methylbenzene
CID 57015247
1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium
CID 102032328
5-methyl-1-(4-methylphenyl)-3-oxidobenzimidazol-3-ium
CID 617265
ethane;9-(3-methylphenyl)carbazole
CID 143904684
3-(3-methylphenyl)-2,3,4-triazabicyclo[3.2.2]nona-1(7),5,8-triene
CID 70165942

Frequently Asked Questions

What is the IUPAC name of 5,6-diisocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium?
The IUPAC name of 5,6-diisocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium (CID 153430561) is 5,6-diisocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium.
What is the SMILES notation for 5,6-diisocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium?
The canonical SMILES for 5,6-diisocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium is [C-]#[N+]c1cc2c(cc1[N+]#[C-])[n+](C)cn2-c1cccc(C)c1.
What is the InChIKey of 5,6-diisocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium?
The InChIKey is MXLPXEABSOQJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N4/c1-12-6-5-7-13(8-12)21-11-20(4)16-9-14(18-2)15(19-3)10-17(16)21/h5-11H,1,4H3/q+1.
What are the key properties of 5,6-diisocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium?
5,6-diisocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium has a molecular weight of 273.32 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diisocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium is sourced from PubChem (CID 153430561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).