bis(1-methyl-3-phenylimidazol-1-ium) diisocyanate

C22H22N6O2 — CID 140576354

IUPACbis(1-methyl-3-phenylimidazol-1-ium) diisocyanate
SMILESC[n+]1ccn(-c2ccccc2)c1.C[n+]1ccn(-c2ccccc2)c1.[N-]=C=O.[N-]=C=O
InChIInChI=1S/2C10H11N2.2CNO/c2*1-11-7-8-12(9-11)10-5-3-2-4-6-10;2*2-1-3/h2*2-9H,1H3;;/q2*+1;2*-1
InChIKeyKOUUCJUWUZSOOI-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.39
Rot. Bonds2

About bis(1-methyl-3-phenylimidazol-1-ium) diisocyanate

bis(1-methyl-3-phenylimidazol-1-ium) diisocyanate (PubChem CID 140576354) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is bis(1-methyl-3-phenylimidazol-1-ium) diisocyanate.

Molecular Properties

Compound Namebis(1-methyl-3-phenylimidazol-1-ium) diisocyanate
PubChem CID140576354
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Namebis(1-methyl-3-phenylimidazol-1-ium) diisocyanate
SMILESC[n+]1ccn(-c2ccccc2)c1.C[n+]1ccn(-c2ccccc2)c1.[N-]=C=O.[N-]=C=O
InChIInChI=1S/2C10H11N2.2CNO/c2*1-11-7-8-12(9-11)10-5-3-2-4-6-10;2*2-1-3/h2*2-9H,1H3;;/q2*+1;2*-1
InChIKeyKOUUCJUWUZSOOI-UHFFFAOYSA-N
XLogP2.39
TPSA96.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-phenylimidazol-1-ium;pentafluoro-λ5-phosphane;fluoride
CID 158860552
1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium
CID 102053425
1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium
CID 101486119
N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]acetamide
CID 155819488
chloromethane;ethane;[4-(3-methylimidazol-3-ium-1-yl)phenyl]methanamine
CID 145067976
2-(3-methylimidazol-3-ium-1-yl)-6-phenylpyridine
CID 58130249
1-(3-methoxyphenyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 11163544
1,3-bis[2-(3-phenylimidazol-1-ium-1-yl)ethyl]imidazol-1-ium
CID 177499669
1-(10-methylundecyl)-3-phenylimidazol-1-ium
CID 87807041
1,3,6,8-tetramethyl-9-[4-(3-methylimidazol-3-ium-1-yl)phenyl]carbazole
CID 122234360
1-[(1R)-1-cyclopenta-2,4-dien-1-ylethyl]-3-phenylimidazol-1-ium
CID 101264748
(4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide
CID 16727044

Frequently Asked Questions

What is the IUPAC name of bis(1-methyl-3-phenylimidazol-1-ium) diisocyanate?
The IUPAC name of bis(1-methyl-3-phenylimidazol-1-ium) diisocyanate (CID 140576354) is bis(1-methyl-3-phenylimidazol-1-ium) diisocyanate.
What is the SMILES notation for bis(1-methyl-3-phenylimidazol-1-ium) diisocyanate?
The canonical SMILES for bis(1-methyl-3-phenylimidazol-1-ium) diisocyanate is C[n+]1ccn(-c2ccccc2)c1.C[n+]1ccn(-c2ccccc2)c1.[N-]=C=O.[N-]=C=O.
What is the InChIKey of bis(1-methyl-3-phenylimidazol-1-ium) diisocyanate?
The InChIKey is KOUUCJUWUZSOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H11N2.2CNO/c2*1-11-7-8-12(9-11)10-5-3-2-4-6-10;2*2-1-3/h2*2-9H,1H3;;/q2*+1;2*-1.
What are the key properties of bis(1-methyl-3-phenylimidazol-1-ium) diisocyanate?
bis(1-methyl-3-phenylimidazol-1-ium) diisocyanate has a molecular weight of 402.46 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methyl-3-phenylimidazol-1-ium) diisocyanate is sourced from PubChem (CID 140576354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).